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Number of items: 186.

Article

Abfalterer, A; Shamsi, J; Kubicki, DJ; Savory, CN; Xiao, J; Divitini, G; Li, W; ... Stranks, SD; + view all Abfalterer, A; Shamsi, J; Kubicki, DJ; Savory, CN; Xiao, J; Divitini, G; Li, W; MacPherson, S; Gałkowski, K; MacManus-Driscoll, JL; Scanlon, DO; Stranks, SD; - view fewer (2020) Colloidal Synthesis and Optical Properties of Perovskite-Inspired Cesium Zirconium Halide Nanocrystals. ACS Materials Letters , 2 (12) pp. 1644-1652. 10.1021/acsmaterialslett.0c00393.

Alotaibi, AM; Sathasivam, S; Williamson, BAD; Kafizas, A; Sotelo-Vazquez, C; Taylor, A; Scanlon, DO; Alotaibi, AM; Sathasivam, S; Williamson, BAD; Kafizas, A; Sotelo-Vazquez, C; Taylor, A; Scanlon, DO; Parkin, IP; - view fewer (2018) Chemical Vapor Deposition of Photocatalytically Active Pure Brookite TiO2 Thin Films. Chemistry of Materials , 30 (4) pp. 1353-1361. 10.1021/acs.chemmater.7b04944.

Alotaibi, AM; Williamson, BAD; Sathasivam, S; Kafizas, A; Alqahtani, M; Sotelo-Vazquez, C; Buckeridge, J; ... Parkin, IP; + view all Alotaibi, AM; Williamson, BAD; Sathasivam, S; Kafizas, A; Alqahtani, M; Sotelo-Vazquez, C; Buckeridge, J; Wu, J; Nair, SP; Scanlon, DO; Parkin, IP; - view fewer (2020) Enhanced Photocatalytic and Antibacterial Ability of Cu-Doped Anatase TiO2 Thin Films: Theory and Experiment. ACS Applied Materials and Interfaces 10.1021/acsami.9b22056. (In press).

Antonelli, Tommaso; Rahim, Warda; Watson, Matthew D; Rajan, Akhil; Clark, Oliver J; Danilenko, Alisa; Underwood, Kaycee; ... King, Phil DC; + view all Antonelli, Tommaso; Rahim, Warda; Watson, Matthew D; Rajan, Akhil; Clark, Oliver J; Danilenko, Alisa; Underwood, Kaycee; Marković, Igor; Abarca-Morales, Edgar; Kavanagh, Seán R; Le Fèvre, P; Bertran, F; Rossnagel, K; Scanlon, David O; King, Phil DC; - view fewer (2022) Orbital-selective band hybridisation at the charge density wave transition in monolayer TiTe2. npj Quantum Materials , 7 , Article 98. 10.1038/s41535-022-00508-9.

Arca, E; Kehoe, AB; Veal, TD; Shmeliov, A; Scanlon, DO; Downing, C; Daly, D; ... Watson, GW; + view all Arca, E; Kehoe, AB; Veal, TD; Shmeliov, A; Scanlon, DO; Downing, C; Daly, D; Mullarkey, D; Shvets, IV; Nicolosi, V; Watson, GW; - view fewer (2017) Valence band modification of Cr2O3 by Ni-doping: creating a high figure of merit p-type TCO. Journal of Materials Chemistry C , 5 (47) pp. 12610-12618. 10.1039/c7tc03545d.

Bashian, NH; Zuba, M; Irshad, A; Becwar, SM; Vinckeviciute, J; Rahim, W; Griffith, KJ; ... Melot, BC; + view all Bashian, NH; Zuba, M; Irshad, A; Becwar, SM; Vinckeviciute, J; Rahim, W; Griffith, KJ; McClure, ET; Papp, JK; McCloskey, BD; Scanlon, DO; Chmelka, BF; Van der Ven, A; Narayan, SR; Piper, LFJ; Melot, BC; - view fewer (2021) Electrochemical Oxidative Fluorination of an Oxide Perovskite. Chemistry of Materials , 33 (14) pp. 5757-5768. 10.1021/acs.chemmater.1c01594.

Bashian, NH; Abdel-Latif, S; Zuba, M; Griffith, KJ; Ganose, AM; Stiles, JW; Zhou, S; ... Melot, BC; + view all Bashian, NH; Abdel-Latif, S; Zuba, M; Griffith, KJ; Ganose, AM; Stiles, JW; Zhou, S; Scanlon, DO; Piper, LFJ; Melot, BC; - view fewer (2020) Transition Metal Migration Can Facilitate Ionic Diffusion in Defect Garnet-Based Intercalation Electrodes. ACS Energy Letters , 5 (5) pp. 1448-1455. 10.1021/acsenergylett.0c00376.

Bashian, NH; Zhou, S; Zuba, M; Ganose, AM; Stiles, JW; Ee, A; Ashby, DS; ... Melot, BC; + view all Bashian, NH; Zhou, S; Zuba, M; Ganose, AM; Stiles, JW; Ee, A; Ashby, DS; Scanlon, DO; Piper, LFJ; Dunn, B; Melot, BC; - view fewer (2018) Correlated Polyhedral Rotations in the Absence of Polarons during Electrochemical Insertion of Lithium in ReO₃. ACS Energy Letters , 3 (10) pp. 2513-2519. 10.1021/acsenergylett.8b01179.

Bass, KK; Estergreen, L; Savory, CN; Buckeridge, J; Scanlon, DO; Djurovich, PI; Bradforth, SE; ... Melot, BC; + view all Bass, KK; Estergreen, L; Savory, CN; Buckeridge, J; Scanlon, DO; Djurovich, PI; Bradforth, SE; Thompson, ME; Melot, BC; - view fewer (2017) Vibronic Structure in Room Temperature Photoluminescence of the Halide Perovskite Cs3Bi2Br9. Inorganic Chemistry , 56 (1) pp. 42-45. 10.1021/acs.inorgchem.6b01571.

Bhachu, DS; Moniz, S; Sathasivam, S; Scanlon, DO; Walsh, A; Bawaked, S; Mostafa, MM; ... Carmalt, CJ; + view all Bhachu, DS; Moniz, S; Sathasivam, S; Scanlon, DO; Walsh, A; Bawaked, S; Mostafa, MM; Obiad, AY; Parkin, IP; Tang, J; Carmalt, CJ; - view fewer (2016) Bismuth Oxyhalides: Synthesis, Structure and Photoelectrochemical Activity. Chemical Science , 7 (8) pp. 4832-4841. 10.1039/C6SC00389C.

Bhachu, DS; Scanlon, DO; Sankar, G; Veal, TD; Egdell, RG; Cibin, G; Dent, AJ; ... Parkin, IP; + view all Bhachu, DS; Scanlon, DO; Sankar, G; Veal, TD; Egdell, RG; Cibin, G; Dent, AJ; Knapp, CE; Carmalt, CJ; Parkin, IP; - view fewer (2015) Origin of High Mobility in Molybdenum-Doped Indium Oxide. Chemistry of Materials , 27 (8) pp. 2788-2796. 10.1021/cm503896h.

Birkett, M; Savory, CN; Fioretti, AN; Thompson, P; Muryn, CA; Weerakkody, AD; Mitrovic, IZ; ... Veal, TD; + view all Birkett, M; Savory, CN; Fioretti, AN; Thompson, P; Muryn, CA; Weerakkody, AD; Mitrovic, IZ; Hall, S; Treharne, R; Dhanak, VR; Scanlon, DO; Zakutayev, A; Veal, TD; - view fewer (2017) Atypically small temperature-dependence of the direct band gap in the metastable semiconductor copper nitride Cu3N. Physical Review B , 95 , Article 115201. 10.1103/PhysRevB.95.115201.

Birkett, M; Savory, CN; Rajpalke, MK; Linhart, WM; Whittles, TJ; Gibbon, JT; Welch, AW; ... Veal, TD; + view all Birkett, M; Savory, CN; Rajpalke, MK; Linhart, WM; Whittles, TJ; Gibbon, JT; Welch, AW; Mitrovic, IZ; Zakutayev, A; Scanlon, DO; Veal, TD; - view fewer (2018) Band gap temperature-dependence and exciton-like state in copper antimony sulphide, CuSbS2. APL Materials , 6 (8) , Article 084904. 10.1063/1.5030207.

Biswas, D; Ganose, AM; Yano, R; Riley, JM; Bawden, L; Clark, OJ; Feng, J; ... King, PDC; + view all Biswas, D; Ganose, AM; Yano, R; Riley, JM; Bawden, L; Clark, OJ; Feng, J; Collins-Mcintyre, L; Sajjad, MT; Meevasana, W; Kim, TK; Hoesch, M; Rault, JE; Sasagawa, T; Scanlon, DO; King, PDC; - view fewer (2017) Narrow-band anisotropic electronic structure of ReS2. Physical Review B , 96 (8) , Article 085205. 10.1103/PhysRevB.96.085205.

Booth, SG; Nedoma, AJ; Anthonisamy, NN; Baker, PJ; Boston, R; Bronstein, H; Clarke, SJ; ... Cussen, SA; + view all Booth, SG; Nedoma, AJ; Anthonisamy, NN; Baker, PJ; Boston, R; Bronstein, H; Clarke, SJ; Cussen, EJ; Daramalla, V; De Volder, M; Dutton, SE; Falkowski, V; Fleck, NA; Geddes, HS; Gollapally, N; Goodwin, AL; Griffin, JM; Haworth, AR; Hayward, MA; Hull, S; Inkson, BJ; Johnston, BJ; Lu, Z; MacManus-Driscoll, JL; Martinez De Irujo Labalde, X; McClelland, I; McCombie, K; Murdock, B; Nayak, D; Park, S; Perez, GE; Pickard, CJ; Piper, LFJ; Playford, HY; Price, S; Scanlon, DO; Stallard, JC; Tapia-Ruiz, N; West, AR; Wheatcroft, L; Wilson, M; Zhang, L; Zhi, X; Zhu, B; Cussen, SA; - view fewer (2021) Perspectives for next generation lithium-ion battery cathode materials. APL Materials , 9 (10) , Article 109201. 10.1063/5.0051092.

Brlec, Katarina; Kavanagh, Seán R; Savory, Christopher N; Scanlon, David O; (2022) Understanding the Photocatalytic Activity of La5Ti2AgS5O7 and La5Ti2CuS5O7 for Green Hydrogen Production: Computational Insights. ACS Applied Energy Materials , 5 (2) pp. 1992-2001. 10.1021/acsaem.1c03534.

Brlec, Katarina; Savory, Christopher N; Scanlon, David O; (2023) Understanding the electronic structure of Y2Ti2O5S2 for green hydrogen production: a hybrid- DFT and GW study. Journal of Materials Chemistry A 10.1039/d3ta02801a. (In press).

Brlec, Katarina; Spooner, Kieran B; Skelton, Jonathan M; Scanlon, David O; (2022) Y2Ti2O5S2 – a promising n-type oxysulphide for thermoelectric applications. Journal of Materials Chemistry A 10.1039/d2ta04160j. (In press).

Brlec, K; Davies, D; Scanlon, D; (2021) Surfaxe: Systematic surface calculations. Journal of Open Source Software , 6 (61) , Article 3171. 10.21105/joss.03171.

Broberg, Danny; Bystrom, Kyle; Srivastava, Shivani; Dahliah, Diana; Williamson, Benjamin AD; Weston, Leigh; Scanlon, David O; ... Hautier, Geoffroy; + view all Broberg, Danny; Bystrom, Kyle; Srivastava, Shivani; Dahliah, Diana; Williamson, Benjamin AD; Weston, Leigh; Scanlon, David O; Rignanese, Gian-Marco; Dwaraknath, Shyam; Varley, Joel; Persson, Kristin A; Asta, Mark; Hautier, Geoffroy; - view fewer (2023) High-throughput calculations of charged point defect properties with semi-local density functional theory—performance benchmarks for materials screening applications. npj Computational Materials , 9 (1) , Article 72. 10.1038/s41524-023-01015-6.

Brookes, C; Wells, PP; Dimitratos, N; Jones, W; Gibson, EK; Morgan, DJ; Cibin, G; ... Bowker, M; + view all Brookes, C; Wells, PP; Dimitratos, N; Jones, W; Gibson, EK; Morgan, DJ; Cibin, G; Nicklin, C; Mora-Fonz, D; Scanlon, DO; Catlow, CRA; Bowker, M; - view fewer (2014) The Nature of the Molybdenum Surface in Iron Molybdate. The Active Phase in Selective Methanol Oxidation. JOURNAL OF PHYSICAL CHEMISTRY C , 118 (45) pp. 26155-26161. 10.1021/jp5081753.

Buckeridge, J; Butler, KT; Catlow, CRA; Logsdail, AJ; Scanlon, DO; Shevlin, SA; Woodley, SM; ... Walsh, A; + view all Buckeridge, J; Butler, KT; Catlow, CRA; Logsdail, AJ; Scanlon, DO; Shevlin, SA; Woodley, SM; Sokol, AA; Walsh, A; - view fewer (2015) Polymorph Engineering of TiO2: Demonstrating How Absolute Reference Potentials Are Determined by Local Coordination. Chemistry of Materials , 27 (11) pp. 3844-3851. 10.1021/acs.chemmater.5b00230.

Buckeridge, J; Catlow, CRA; Farrow, MR; Logsdail, AJ; Scanlon, DO; Keal, TW; Sherwood, P; ... Walsh, A; + view all Buckeridge, J; Catlow, CRA; Farrow, MR; Logsdail, AJ; Scanlon, DO; Keal, TW; Sherwood, P; Woodley, SM; Sokol, AA; Walsh, A; - view fewer (2018) Deep vs shallow nature of oxygen vacancies and consequent n-type carrier concentrations in transparent conducting oxides. Physical Review Materials , 2 (5) , Article 054604. 10.1103/PhysRevMaterials.2.054604.

Buckeridge, J; Catlow, CRA; Scanlon, DO; Keal, TW; Sherwood, P; Miskufova, M; Walsh, A; ... Sokol, AA; + view all Buckeridge, J; Catlow, CRA; Scanlon, DO; Keal, TW; Sherwood, P; Miskufova, M; Walsh, A; Woodley, SM; Sokol, AA; - view fewer (2014) Determination of the nitrogen vacancy as a shallow compensating center in GaN doped with divalent metals. Physical Review Letters , 114 , Article 016405 . 10.1103/PhysRevLett.114.016405.

Buckeridge, J; Scanlon, DO; (2019) Electronic band structure and optical properties of boron arsenide. Physical Review Materials , 3 (5) , Article 051601(R). 10.1103/PhysRevMaterials.3.051601.

Buckeridge, J; Veal, TD; Catlow, CRA; Scanlon, DO; (2019) Intrinsic point defects and the n- and p-type dopability of the narrow gap semiconductors GaSb and InSb. Physical Review B , 100 (3) , Article 035207. 10.1103/PhysRevB.100.035207.

Cen, Jiayi; Zhu, Bonan; Kavanagh, Seán R; Squires, Alexander G; Scanlon, David O; (2023) Cation disorder dominates the defect chemistry of high-voltage LiMn1.5Ni0.5O4 (LMNO) spinel cathodes. Journal of Materials Chemistry A 10.1039/d3ta00532a. (In press).

Cen, Jiayi; Zhu, Bonan; Scanlon, David O; (2023) Exploring battery cathode materials in the Li-Ni-O phase diagrams using structure prediction. Journal of Physics: Energy , 5 (3) , Article 035005. 10.1088/2515-7655/acdd9c.

Chaopradith, DT; Scanlon, DO; Catlow, CRA; (2015) Adsorption of water on yttria-stabilized zirconia. Journal of Physical Chemistry C , 119 (39) pp. 22526-22533. 10.1021/acs.jpcc.5b06825.

Choi, Y-S; Scanlon, DO; Lee, J-C; (2021) Extending the Performance Limit of Anodes: Insights from Diffusion Kinetics of Alloying Anodes. Advanced Energy Materials , 11 (27) 10.1002/aenm.202003078.

Choi, Yong-Seok; Costa, Sara IR; Tapia-Ruiz, Nuria; Scanlon, David O; (2022) Intrinsic Defects and Their Role in the Phase Transition of Na-Ion Anode Na<sub>2</sub>Ti<sub>3</sub>O<sub>7</sub>. ACS Applied Energy Materials 10.1021/acsaem.2c03466. (In press).

Chutia, A; Gibson, EK; Farrow, MR; Wells, PP; Scanlon, DO; Dimitratos, N; Willock, DJ; Chutia, A; Gibson, EK; Farrow, MR; Wells, PP; Scanlon, DO; Dimitratos, N; Willock, DJ; Catlow, CRA; - view fewer (2017) The adsorption of Cu on the CeO2(110) surface. Physical Chemistry Chemical Physics , 19 (40) pp. 27191-27203. 10.1039/c7cp04144f.

Chutia, A; Silverwood, IP; Farrow, MR; Scanlon, DO; Wells, PP; Bowker, M; Parker, SF; Chutia, A; Silverwood, IP; Farrow, MR; Scanlon, DO; Wells, PP; Bowker, M; Parker, SF; Catlow, CRA; - view fewer (2016) Adsorption of formate species on Cu(h,k,l) low index surfaces. Surface Science , 653 pp. 45-54. 10.1016/j.susc.2016.05.002.

Costa, SIR; Choi, Y-S; Fielding, AJ; Naylor, AJ; Griffin, JM; Sofer, Z; Scanlon, DO; Costa, SIR; Choi, Y-S; Fielding, AJ; Naylor, AJ; Griffin, JM; Sofer, Z; Scanlon, DO; Tapia Ruiz, N; - view fewer (2021) Surface Engineering Strategy Using Urea To Improve the Rate Performance of Na2Ti3O7 in Na‐Ion Batteries. Chemistry 10.1002/chem.202003129. (In press).

Crovetto, A; Xing, Z; Fischer, M; Nielsen, R; Savory, CN; Rindzevicius, T; Stenger, N; ... Vesborg, PCK; + view all Crovetto, A; Xing, Z; Fischer, M; Nielsen, R; Savory, CN; Rindzevicius, T; Stenger, N; Scanlon, DO; Chorkendorff, I; Vesborg, PCK; - view fewer (2020) Experimental and First-Principles Spectroscopy of Cu₂SrSnS₄ and Cu₂BaSnS₄ Photoabsorbers. ACS Applied Materials & Interfaces , 12 (45) pp. 50446-50454. 10.1021/acsami.0c14578.

Das, PK; Slawinska, J; Vobornik, I; Fujii, J; Regoutz, A; Kahk, JM; Scanlon, DO; ... Payne, DJ; + view all Das, PK; Slawinska, J; Vobornik, I; Fujii, J; Regoutz, A; Kahk, JM; Scanlon, DO; Morgan, BJ; McGuinness, C; Plekhanov, E; Di Sante, D; Huang, Y-S; Chen, R-S; Rossi, G; Picozzi, S; Branford, WR; Panaccione, G; Payne, DJ; - view fewer (2018) Role of spin-orbit coupling in the electronic structure of IrO2. Physical Review Materials , 2 (6) , Article 065001. 10.1103/PhysRevMaterials.2.065001.

Davies, DW; Morgan, BJ; Scanlon, DO; Walsh, A; (2020) Low-cost descriptors of electrostatic and electronic contributions to anion redox activity in batteries. IOP SciNotes , 1 (2) , Article 024805. 10.1088/2633-1357/ab9750. (In press).

Davies, DW; Savory, CN; Frost, JM; Scanlon, DO; Morgan, BJ; Walsh, A; (2020) Descriptors for Electron and Hole Charge Carriers in Metal Oxides. The Journal of Physical Chemistry Letters , 11 (2) pp. 438-444. 10.1021/acs.jpclett.9b03398.

Deacon-Smith, DE; Scanlon, DO; Catlow, CR; Sokol, AA; Woodley, SM; (2014) Interlayer cation exchange stabilizes polar perovskite surfaces. Adv Mater , 26 (42) 7252 - 7256. 10.1002/adma.201401858.

Dixon, SC; Sathasivam, S; Williamson, BAD; Scanlon, DO; Carmalt, CJ; Parkin, IP; (2017) Transparent conducting n-type ZnO:Sc-synthesis, optoelectronic properties and theoretical insight. Journal of Materials Chemistry C , 5 (30) pp. 7585-7597. 10.1039/c7tc02389h.

Dixon, SC; Scanlon, DO; Carmalt, CJ; Parkin, IP; (2016) n-Type doped transparent conducting binary oxides: an overview. Journal of Materials Chemistry C , 29 (4) pp. 6946-6961. 10.1039/C6TC01881E.

Don, CH; Shalvey, TP; Smiles, MJ; Thomas, L; Phillips, LJ; Hobson, TDC; Finch, H; ... Major, JD; + view all Don, CH; Shalvey, TP; Smiles, MJ; Thomas, L; Phillips, LJ; Hobson, TDC; Finch, H; Jones, LAH; Swallow, JEN; Fleck, N; Markwell, C; Thakur, PK; Lee, TL; Biswas, D; Bowen, L; Williamson, BAD; Scanlon, DO; Dhanak, VR; Durose, K; Veal, TD; Major, JD; - view fewer (2023) Multi-Phase Sputtered TiO2-Induced Current–Voltage Distortion in Sb2Se3 Solar Cells. Advanced Materials Interfaces 10.1002/admi.202300238. (In press).

Don, CH; Shiel, H; Hobson, TDC; Savory, CN; Swallow, JEN; Smiles, MJ; Jones, LAH; ... Veal, TD; + view all Don, CH; Shiel, H; Hobson, TDC; Savory, CN; Swallow, JEN; Smiles, MJ; Jones, LAH; Featherstone, TJ; Thakur, PK; Lee, TL; Durose, K; Major, JD; Dhanak, VR; Scanlon, DO; Veal, TD; - view fewer (2020) Sb 5s2 lone pairs and band alignment of Sb2Se3: a photoemission and density functional theory study. Journal of Materials Chemistry C , 8 (36) pp. 12615-12622. 10.1039/d0tc03470c.

Einhorn, M; Williamson, BAD; Scanlon, DO; (2020) Computational prediction of the thermoelectric performance of LaZnOPn (Pn = P, As). Journal of Materials Chemistry A 10.1039/d0ta00690d. (In press).

Fabian, DM; Ganose, AM; Ziller, JW; Scanlon, DO; Beard, MC; Ardo, S; (2019) Influence of One Specific Carbon–Carbon Bond on the Quality, Stability, and Photovoltaic Performance of Hybrid Organic–Inorganic Bismuth Iodide Materials. ACS Applied Energy Materials , 2 (3) pp. 1579-1587. 10.1021/acsaem.8b01809.

Fallon, KJ; Budden, P; Salvadori, E; Ganose, AM; Savory, CN; Eyre, L; Dowland, S; ... Bronstein, H; + view all Fallon, KJ; Budden, P; Salvadori, E; Ganose, AM; Savory, CN; Eyre, L; Dowland, S; Ai, Q; Goodlett, S; Risko, C; Scanlon, DO; Kay, CWM; Rao, A; Friend, RH; Musser, AJ; Bronstein, H; - view fewer (2019) Exploiting Excited-State Aromaticity To Design Highly Stable Singlet Fission Materials. Journal of the American Chemical Society , 141 (35) pp. 13867-13876. 10.1021/jacs.9b06346.

Farrow, MR; Buckeridge, J; Lazauskas, T; Mora-Fonz, D; Scanlon, DO; Catlow, CRA; Woodley, SM; Farrow, MR; Buckeridge, J; Lazauskas, T; Mora-Fonz, D; Scanlon, DO; Catlow, CRA; Woodley, SM; Sokol, AA; - view fewer (2017) Heterostructures of GaN with SiC and ZnO enhance carrier stability and separation in framework semiconductors. Physica Status Solidi (A) Applications and Materials Science , 214 (4) , Article 1600440. 10.1002/pssa.201600440.

Fleck, N; Hobson, TDC; Savory, CN; Buckeridge, J; Veal, TD; Correia, MR; Scanlon, DO; ... Jäckel, F; + view all Fleck, N; Hobson, TDC; Savory, CN; Buckeridge, J; Veal, TD; Correia, MR; Scanlon, DO; Durose, K; Jäckel, F; - view fewer (2020) Identifying Raman modes of Sb2Se3 and their symmetries using angle-resolved polarised Raman spectra. Journal of Materials Chemistry A , 17 10.1039/d0ta01783c.

Fukumoto, M; Hirose, Y; Williamson, BAD; Nakao, S; Kimura, K; Hayashi, K; Sugisawa, Y; ... Hasegawa, T; + view all Fukumoto, M; Hirose, Y; Williamson, BAD; Nakao, S; Kimura, K; Hayashi, K; Sugisawa, Y; Sekiba, D; Scanlon, DO; Hasegawa, T; - view fewer (2022) Ligand Field-Induced Exotic Dopant for Infrared Transparent Electrode: W in Rutile SnO₂. Advanced Functional Materials , 32 (14) , Article 2110832. 10.1002/adfm.202110832.

Ganose, Alex M; Scanlon, David O; Walsh, Aron; Hoye, Robert LZ; (2022) The defect challenge of wide-bandgap semiconductors for photovoltaics and beyond. Nature Communications , 13 , Article 4715. 10.1038/s41467-022-32131-4.

Ganose, AM; Butler, KT; Walsh, A; Scanlon, DO; (2016) Relativistic electronic structure and band alignment of BiSI and BiSeI: candidate photovoltaic materials. Journal of Materials Chemistry A , 4 (6) pp. 2060-2068. 10.1039/C5TA09612J.

Ganose, AM; Cuff, M; Butler, KT; Walsh, A; Scanlon, DO; (2016) Interplay of Orbital and Relativistic Effects in Bismuth Oxyhalides: BiOF, BiOCl, BiOBr, and BiOl. Chemistry of Materials , 28 (7) pp. 1980-1984. 10.1021/acs.chemmater.6b00349.

Ganose, AM; Gannon, L; Fabrizi, F; Nowell, H; Barnett, SA; Lei, H; Zhu, X; ... Hoesch, M; + view all Ganose, AM; Gannon, L; Fabrizi, F; Nowell, H; Barnett, SA; Lei, H; Zhu, X; Petrovic, C; Scanlon, DO; Hoesch, M; - view fewer (2018) Local corrugation and persistent charge density wave in ZrTe3 with Ni intercalation. Physical Review B , 97 (15) , Article 155103. 10.1103/PhysRevB.97.155103.

Ganose, AM; Jackson, AJ; Scanlon, DO; (2018) sumo: Command-line tools for plotting and analysis of periodic *ab initio* calculations. Journal of Open Source Software , 3 (28) , Article 717. 10.21105/joss.00717.

Ganose, AM; Matsumoto, S; Buckeridge, J; Scanlon, DO; (2018) Defect engineering of earth-abundant solar absorbers, BiSI and BiSeI. Chemistry of Materials , 30 (11) pp. 3827-3835. 10.1021/acs.chemmater.8b01135.

Ganose, AM; Savory, CN; Scanlon, DO; (2017) Electronic and defect properties of (CH3NH3)2Pb(SCN)2I2 analogues for photovoltaic applications. Journal of Materials Chemistry A 10.1039/C7TA01688C.

Ganose, AM; Savory, CN; Scanlon, DO; (2017) Beyond methylammonium lead iodide: prospects for the emergent field of ns(2) containing solar absorbers. Chemical Communications , 53 (1) pp. 20-44. 10.1039/c6cc06475b.

Ganose, AM; Savory, CN; Scanlon, DO; (2015) (CH3NH3)2Pb(SCN)2I2: A More Stable Structural Motif for Hybrid Halide Photovoltaics? Journal of Physical Chemistry Letters , 6 (22) pp. 4594-4598. 10.1021/acs.jpclett.5b02177.

Ganose, AM; Scanlon, DO; (2016) Band gap and work function tailoring of SnOfor improved transparent conducting ability in photovoltaics. Journal of Materials Chemistry C (4) pp. 1467-1475. 10.1039/C5TC04089B.

Grosso, Bastien F; Davies, Daniel W; Zhu, Bonan; Walsh, Aron; Scanlon, David O; (2023) Accessible chemical space for metal nitride perovskites. Chemical Science 10.1039/d3sc02171h. (In press).

Hartley, P; Egdell, RG; Zhang, KHL; Hohmann, MV; Piper, LFJ; Morgan, DJ; Scanlon, DO; ... Regoutz, A; + view all Hartley, P; Egdell, RG; Zhang, KHL; Hohmann, MV; Piper, LFJ; Morgan, DJ; Scanlon, DO; Williamson, BAD; Regoutz, A; - view fewer (2021) Experimental and Theoretical Study of the Electronic Structures of Lanthanide Indium Perovskites LnInO₃. The Journal of Physical Chemistry C 10.1021/acs.jpcc.0c11592. (In press).

Hendon, CH; Butler, KT; Ganose, AM; Román-Leshkov, Y; Scanlon, DO; Ozin, GA; Walsh, A; (2017) Electroactive Nanoporous Metal Oxides and Chalcogenides by Chemical Design. Chemistry of Materials , 29 (8) pp. 3663-3670. 10.1021/acs.chemmater.7b00464.

Ho-Kimura, S; Williamson, BAD; Sathasivam, S; Moniz, SJA; He, G; Luo, W; Scanlon, DO; ... Parkin, IP; + view all Ho-Kimura, S; Williamson, BAD; Sathasivam, S; Moniz, SJA; He, G; Luo, W; Scanlon, DO; Tang, J; Parkin, IP; - view fewer (2019) Origin of High-Efficiency Photoelectrochemical Water Splitting on Hematite/Functional Nanohybrid Metal Oxide Overlayer Photoanode after a Low Temperature Inert Gas Annealing Treatment. ACS Omega , 4 (1) pp. 1449-1459. 10.1021/acsomega.8b02444.

Hobson, TDC; Shiel, H; Savory, CN; Swallow, JEN; Jones, LAH; Featherstone, TJ; Smiles, MJ; ... Major, JD; + view all Hobson, TDC; Shiel, H; Savory, CN; Swallow, JEN; Jones, LAH; Featherstone, TJ; Smiles, MJ; Thakur, PK; Lee, TL; Das, B; Leighton, C; Zoppi, G; Dhanak, VR; Scanlon, DO; Veal, TD; Durose, K; Major, JD; - view fewer (2022) P-type conductivity in Sn-doped Sb2Se3. JPhys Energy , 4 (4) , Article 045006. 10.1088/2515-7655/ac91a6.

Hobson, TDC; Phillips, LJ; Hutter, OS; Shiel, H; Swallow, JEN; Savory, CN; Nayak, PK; ... Major, JD; + view all Hobson, TDC; Phillips, LJ; Hutter, OS; Shiel, H; Swallow, JEN; Savory, CN; Nayak, PK; Mariotti, S; Das, B; Bowen, L; Jones, LAH; Featherstone, TJ; Smiles, MJ; Farnworth, MA; Zoppi, G; Thakur, PK; Lee, TL; Snaith, HJ; Leighton, C; Scanlon, DO; Dhanak, VR; Durose, K; Veal, TD; Major, JD; - view fewer (2020) Isotype Heterojunction Solar Cells Using n-Type Sb₂Se₃ Thin Films. Chemistry of Materials , 32 (6) pp. 2621-2630. 10.1021/acs.chemmater.0c00223.

Hodgkins, TL; Savory, CN; Bass, KK; Seckman, BL; Scanlon, DO; Djurovich, PI; Thompson, ME; Hodgkins, TL; Savory, CN; Bass, KK; Seckman, BL; Scanlon, DO; Djurovich, PI; Thompson, ME; Melot, BC; - view fewer (2019) Anionic order and band gap engineering in vacancy ordered triple perovskites. Chemical Communications , 55 (21) pp. 3164-3167. 10.1039/c8cc09947b.

Hoye, RLZ; Schulz, P; Schelhas, LT; Holder, AM; Stone, KH; Perkins, JD; Vigil-Fowler, D; ... Buonassisi, T; + view all Hoye, RLZ; Schulz, P; Schelhas, LT; Holder, AM; Stone, KH; Perkins, JD; Vigil-Fowler, D; Siol, S; Scanlon, DO; Zakutayev, A; Walsh, A; Smith, IC; Melot, BC; Kurchin, RC; Wang, Y; Shi, J; Marques, FC; Berry, JJ; Tumas, W; Lany, S; Stevanovic, V; Toney, MF; Buonassisi, T; - view fewer (2017) Perovskite-inspired photovoltaic materials: Toward best practices in materials characterization and calculations. Chemistry of Materials , 29 (5) pp. 1964-1988. 10.1021/acs.chemmater.6b03852.

Huang, Yi-Teng; Kavanagh, Seán R; Righetto, Marcello; Rusu, Marin; Levine, Igal; Unold, Thomas; Zelewski, Szymon J; ... Hoye, Robert LZ; + view all Huang, Yi-Teng; Kavanagh, Seán R; Righetto, Marcello; Rusu, Marin; Levine, Igal; Unold, Thomas; Zelewski, Szymon J; Sneyd, Alexander J; Zhang, Kaiwen; Dai, Linjie; Britton, Andrew J; Ye, Junzhi; Julin, Jaakko; Napari, Mari; Zhang, Zhilong; Xiao, James; Laitinen, Mikko; Torrente-Murciano, Laura; Stranks, Samuel D; Rao, Akshay; Herz, Laura M; Scanlon, David O; Walsh, Aron; Hoye, Robert LZ; - view fewer (2022) Strong absorption and ultrafast localisation in NaBiS2 nanocrystals with slow charge-carrier recombination. Nature Communications , 13 , Article 4960. 10.1038/s41467-022-32669-3.

Huang, Y-T; Kavanagh, SR; Scanlon, DO; Walsh, A; Hoye, RLZ; (2021) Perovskite-inspired materials for photovoltaics and beyond-from design to devices. Nanotechnology , 32 (13) , Article 132004. 10.1088/1361-6528/abcf6d.

Hyde, PA; Cen, J; Cassidy, SJ; Rees, NH; Holdship, P; Smith, RI; Zhu, B; ... Clarke, SJ; + view all Hyde, PA; Cen, J; Cassidy, SJ; Rees, NH; Holdship, P; Smith, RI; Zhu, B; Scanlon, DO; Clarke, SJ; - view fewer (2023) Lithium Intercalation into the Excitonic Insulator Candidate Ta2NiSe5. Inorganic Chemistry 10.1021/acs.inorgchem.3c01510. (In press).

J Jackson, A; M Ganose, A; Regoutz, A; G. Egdell, R; O Scanlon, D; (2018) Galore: Broadening and weighting for simulation of photoelectron spectroscopy. Journal of Open Source Software , 3 (26) , Article 773. 10.21105/joss.00773.

Jackson, Adam J; Parrett, Benjamin J; Willis, Joe; Ganose, Alex M; Leung, WW Winnie; Liu, Yuhan; Williamson, Benjamin AD; ... Scanlon, David O; + view all Jackson, Adam J; Parrett, Benjamin J; Willis, Joe; Ganose, Alex M; Leung, WW Winnie; Liu, Yuhan; Williamson, Benjamin AD; Kim, Timur K; Hoesch, Moritz; Veiga, Larissa SI; Kalra, Raman; Neu, Jens; Schmuttenmaer, Charles A; Lee, Tien-Lin; Regoutz, Anna; Lee, Tung-Chun; Veal, Tim D; Palgrave, Robert G; Perry, Robin; Scanlon, David O; - view fewer (2022) Computational Prediction and Experimental Realization of Earth-Abundant Transparent Conducting Oxide Ga-Doped ZnSb₂O₆. ACS Energy Letters pp. 3807-3816. 10.1021/acsenergylett.2c01961. (In press).

Jaśkaniec, S; Kavanagh, SR; Coelho, J; Ryan, S; Hobbs, C; Walsh, A; Scanlon, DO; Jaśkaniec, S; Kavanagh, SR; Coelho, J; Ryan, S; Hobbs, C; Walsh, A; Scanlon, DO; Nicolosi, V; - view fewer (2021) Solvent engineered synthesis of layered SnO for high-performance anodes. npj 2D Materials and Applications , 5 (1) , Article 27. 10.1038/s41699-021-00208-1.

Johnson, ID; Luebke, M; Wu, OY; Makwana, NM; Smales, GJ; Islam, HU; Dedigama, RY; ... Darr, JA; + view all Johnson, ID; Luebke, M; Wu, OY; Makwana, NM; Smales, GJ; Islam, HU; Dedigama, RY; Gruar, RI; Tighe, CJ; Scanlon, DO; Cora, F; Brett, DJL; Shearing, PR; Darr, JA; - view fewer (2016) Pilot-scale continuous synthesis of a vanadium-doped LiFePO4/C nanocomposite high-rate cathodes for lithium-ion batteries. Journal of power sources , 302 pp. 410-418. 10.1016/j.jpowsour.2015.10.068.

Jones, LAH; Xing, Z; Swallow, JEN; Shiel, H; Featherstone, TJ; Smiles, MJ; Fleck, N; ... Dhanak, VR; + view all Jones, LAH; Xing, Z; Swallow, JEN; Shiel, H; Featherstone, TJ; Smiles, MJ; Fleck, N; Thakur, PK; Lee, TL; Hardwick, LJ; Scanlon, DO; Regoutz, A; Veal, TD; Dhanak, VR; - view fewer (2022) Band Alignments, Electronic Structure, and Core-Level Spectra of Bulk Molybdenum Dichalcogenides (MoS<inf>2</inf>, MoSe<inf>2</inf>, and MoTe<inf>2</inf>). Journal of Physical Chemistry C , 126 (49) pp. 21022-21033. 10.1021/acs.jpcc.2c05100.

Jurcic, M; Peveler, WJ; Savory, CN; Bučar, D-K; Kenyon, AJ; Scanlon, DO; Parkin, IP; (2019) Sensing and Discrimination of Explosives at Variable Concentrations with a Large-Pore MOF as Part of a Luminescent Array. ACS Applied Materials & Interfaces , 11 (12) pp. 11618-11626. 10.1021/acsami.8b22385.

Karim, M; Ganose, A; Pieters, L; Leung, W; Wade, J; Zhang, L; Scanlon, D; Karim, M; Ganose, A; Pieters, L; Leung, W; Wade, J; Zhang, L; Scanlon, D; Palgrave, R; - view fewer (2019) Anion Distribution, Structural Distortion, and Symmetry-Driven Optical Band Gap Bowing in Mixed Halide Cs₂SnX₆ Vacancy Ordered Double Perovskites. Chemistry of Materials , 31 (22) pp. 9430-9444. 10.1021/acs.chemmater.9b03267.

Kavanagh, Seán R; Savory, Christopher N; Liga, Shanti M; Konstantatos, Gerasimos; Walsh, Aron; Scanlon, David O; (2022) Frenkel Excitons in Vacancy-Ordered Titanium Halide Perovskites (Cs₂TiX₆). The Journal of Physical Chemistry Letters , 13 pp. 10965-10975. 10.1021/acs.jpclett.2c02436. (In press).

Kavanagh, Seán R; Scanlon, David O; Walsh, Aron; Freysoldt, Christoph; (2022) Impact of metastable defect structures on carrier recombination in solar cells. Faraday Discussions 10.1039/D2FD00043A. (In press).

Kavanagh, SR; Savory, CN; Scanlon, DO; Walsh, A; (2021) Hidden spontaneous polarisation in the chalcohalide photovoltaic absorber Sn2SbS2I3. Materials Horizons 10.1039/d1mh00764e. (In press).

Kavanagh, SR; Walsh, A; Scanlon, DO; (2021) Rapid Recombination by Cadmium Vacancies in CdTe. ACS Energy Letters 10.1021/acsenergylett.1c00380.

Kehoe, AB; Scanlon, DO; Watson, GW; (2015) The electronic structure of sulvanite structured semiconductors Cu3MCh4 (M = V, Nb, Ta; Ch = S, Se, Te): prospects for optoelectronic applications. Journal of Materials Chemistry C , 3 (47) pp. 12236-12244. 10.1039/c5tc02760h.

Kim, Young-Hoon; An, Jae-Hyun; Kim, Sung-Yeob; Li, Xiangmei; Song, Eun-Ji; Park, Jae-Ho; Chung, Kyung Yoon; ... Lee, Jae-Chul; + view all Kim, Young-Hoon; An, Jae-Hyun; Kim, Sung-Yeob; Li, Xiangmei; Song, Eun-Ji; Park, Jae-Ho; Chung, Kyung Yoon; Choi, Yong-Seok; Scanlon, David O; Ahn, Hyo-Jun; Lee, Jae-Chul; - view fewer (2022) Enabling 100C Fast-Charging Bulk Bi Anodes for Na-Ion Batteries. Advanced Materials , 34 (27) , Article e2201446. 10.1002/adma.202201446.

Krajewska, CJ; Kavanagh, SR; Zhang, L; Kubicki, DJ; Dey, K; Galkowski, K; Grey, CP; ... Palgrave, RG; + view all Krajewska, CJ; Kavanagh, SR; Zhang, L; Kubicki, DJ; Dey, K; Galkowski, K; Grey, CP; Stranks, SD; Walsh, A; Scanlon, DO; Palgrave, RG; - view fewer (2021) Enhanced visible light absorption in layered Cs_{3}Bi_{2}Br_+{9} through mixed-valence Sn(II)/Sn(IV) doping. Chemical Science 10.1039/d1sc03775g. (In press).

Lebens-Higgins, Z; Scanlon, DO; Paik, H; Sallis, S; Nie, Y; Uchida, M; Quackenbush, NF; ... Piper, LF; + view all Lebens-Higgins, Z; Scanlon, DO; Paik, H; Sallis, S; Nie, Y; Uchida, M; Quackenbush, NF; Wahila, MJ; Sterbinsky, GE; Arena, DA; Woicik, JC; Schlom, DG; Piper, LF; - view fewer (2016) Direct Observation of Electrostatically Driven Band Gap Renormalization in a Degenerate Perovskite Transparent Conducting Oxide. Physical Review Letters , 116 (2) , Article 027602. 10.1103/PhysRevLett.116.027602.

Lee, Roxy; Quesada-Cabrera, Raul; Willis, Joe; Iqbal, Asif; Parkin, Ivan P; Scanlon, David O; Palgrave, Robert G; (2023) Phase Quantification of Heterogeneous Surfaces Using DFT-Simulated Valence Band Photoemission Spectra. ACS Applied Materials & Interfaces 10.1021/acsami.3c06638. (In press).

Leung, WWW; Savory, CN; Palgrave, RG; Scanlon, DO; (2019) An experimental and theoretical study into NaSbS2 as an emerging solar absorber. Journal of Materials Chemistry C , 7 (7) pp. 2059-2067. 10.1039/c8tc06284f.

Li, D; Zhu, B; Backes, D; Veiga, LSI; Lee, TL; Wang, H; He, Q; ... Li, W; + view all Li, D; Zhu, B; Backes, D; Veiga, LSI; Lee, TL; Wang, H; He, Q; Roy, P; Zhang, J; Shi, J; Chen, A; Van Aken, PA; Jia, Q; Dhesi, SS; Scanlon, DO; Zhang, KHL; Li, W; - view fewer (2022) Manipulating the metal-to-insulator transition and magnetic properties in manganite thin films via epitaxial strain. Physical Review B , 105 (16) , Article 165426. 10.1103/PhysRevB.105.165426.

Li, Dong; Wang, Hongguang; Li, Kaifeng; Zhu, Bonan; Jiang, Kai; Backes, Dirk; Veiga, Larissa SI; ... Li, Weiwei; + view all Li, Dong; Wang, Hongguang; Li, Kaifeng; Zhu, Bonan; Jiang, Kai; Backes, Dirk; Veiga, Larissa SI; Shi, Jueli; Roy, Pinku; Xiao, Ming; Chen, Aiping; Jia, Quanxi; Lee, Tien-Lin; Dhesi, Sarnjeet S; Scanlon, David O; MacManus-Driscoll, Judith L; van Aken, Peter A; Zhang, Kelvin HL; Li, Weiwei; - view fewer (2023) Emergent and robust ferromagnetic-insulating state in highly strained ferroelastic LaCoO3 thin films. Nature Communications , 14 (1) , Article 3638. 10.1038/s41467-023-39369-6.

Li, Z; Kavanagh, SR; Napari, M; Palgrave, RG; Abdi-Jalebi, M; Andaji-Garmaroudi, Z; Davies, DW; ... Hoye, RLZ; + view all Li, Z; Kavanagh, SR; Napari, M; Palgrave, RG; Abdi-Jalebi, M; Andaji-Garmaroudi, Z; Davies, DW; Laitinen, M; Julin, J; Isaacs, MA; Friend, RH; Scanlon, DO; Walsh, A; Hoye, RLZ; - view fewer (2020) Bandgap Lowering in Mixed Alloys of Cs_{2}Ag(Sb_{x}Bi_{1-x})Br_{6} Double Perovskite Thin Films. Journal of Materials Chemistry A , 8 (41) pp. 21780-21788. 10.1039/d0ta07145e.

Limburn, Gregory J; Davies, Daniel W; Langridge, Neil; Malik, Zahida; Williamson, Benjamin AD; Scanlon, David O; Hyett, Geoffrey; (2022) Investigation of factors affecting the stability of compounds formed by isovalent substitution in layered oxychalcogenides, leading to identification of Ba₃Sc₂O₅Cu₂Se₂, Ba₃Y₂O₅Cu₂S₂, Ba₃Sc₂O₅Ag₂Se₂ and Ba₃In₂O₅Ag₂Se₂. Journal of Materials Chemistry C , 10 (10) pp. 3784-3795. 10.1039/d1tc05051f.

Limburn, GJ; Stephens, MJP; Williamson, BAD; Iborra-Torres, A; Scanlon, DO; Hyett, G; (2020) Photocatalytic, structural and optical properties of mixed anion solid solutions Ba₃Sc₂₋ₓInₓO₅Cu₂S₂ and Ba₃In₂O₅Cu₂S₂₋ySey. Journal of Materials Chemistry A 10.1039/d0ta06629j. (In press).

Linhart, WM; Rajpalke, MK; Buckeridge, J; Murgatroyd, PAE; Bomphrey, JJ; Alaria, J; Catlow, CRA; ... Veal, TD; + view all Linhart, WM; Rajpalke, MK; Buckeridge, J; Murgatroyd, PAE; Bomphrey, JJ; Alaria, J; Catlow, CRA; Scanlon, DO; Ashwin, MJ; Veal, TD; - view fewer (2016) Band gap reduction in InNxSb1-x alloys: Optical absorption, k . P modeling, and density functional theory. Applied Physics Letters , 109 (13) , Article 132104. 10.1063/1.4963836.

Linnell, Stephanie F; Kim, Eun Jeong; Choi, Yong-Seok; Hirsbrunner, Moritz; Imada, Saki; Pramanik, Atin; Cuesta, Aida Fuente; ... Armstrong, A Robert; + view all Linnell, Stephanie F; Kim, Eun Jeong; Choi, Yong-Seok; Hirsbrunner, Moritz; Imada, Saki; Pramanik, Atin; Cuesta, Aida Fuente; Miller, David N; Fusco, Edoardo; Bode, Bela E; Irvine, John TS; Duda, Laurent C; Scanlon, David O; Armstrong, A Robert; - view fewer (2022) Enhanced oxygen redox reversibility and capacity retention of titanium-substituted Na-4/7[1/7Ti1/7Mn5/7]O-2 in sodium-ion batteries. Journal of Materials Chemistry A 10.1039/d2ta01485h. (In press).

Liu, Z; Liu, T; Savory, CN; Jurado, JP; Reparaz, JS; Li, J; Pan, L; ... Schroeder, BC; + view all Liu, Z; Liu, T; Savory, CN; Jurado, JP; Reparaz, JS; Li, J; Pan, L; Faul, CFJ; Parkin, IP; Sankar, G; Matsuishi, S; Campoy‐Quiles, M; Scanlon, DO; Zwijnenburg, MA; Fenwick, O; Schroeder, BC; - view fewer (2020) Controlling the Thermoelectric Properties of Organometallic Coordination Polymers via Ligand Design. Advanced Functional Materials , Article 2003106. 10.1002/adfm.202003106.

Logsdail, AJ; Mora-Fonz, D; Scanlon, DO; Catlow, CRA; Sokol, AA; (2015) Structural, energetic and electronic properties of (100) surfaces for alkaline earth metal oxides as calculated with hybrid density functional theory. Surface Science , 642 pp. 58-65. 10.1016/j.susc.2015.06.012.

Logsdail, AJ; Scanlon, DO; Catlow, CRA; Sokol, AA; (2014) Bulk ionization potentials and band alignments from three-dimensional periodic calculations as demonstrated on rocksalt oxides. PHYSICAL REVIEW B , 90 (15) , Article ARTN 155106. 10.1103/PhysRevB.90.155106.

Lopez-Bermudez, B; Zeier, WG; Zhou, S; Lehner, AJ; Hu, J; Scanlon, DO; Morgan, BJ; Lopez-Bermudez, B; Zeier, WG; Zhou, S; Lehner, AJ; Hu, J; Scanlon, DO; Morgan, BJ; Melot, BC; - view fewer (2016) Lithium-ion conductivity in Li6Y(BO3)3: a thermally and electrochemically robust solid electrolyte. Journal of Materials Chemistry A , 4 (18) pp. 6972-6979. 10.1039/c5ta09436d.

Lu, Z; Zhu, B; Shires, BWB; Scanlon, DO; Pickard, CJ; (2021) Ab initio random structure searching for battery cathode materials. Journal of Chemical Physics , 154 (17) , Article 174111. 10.1063/5.0049309.

Marchand, P; Sathasivam, S; Williamson, BAD; Pugh, D; Bawaked, SM; Basahel, SN; Obaid, AY; ... Carmalt, CJ; + view all Marchand, P; Sathasivam, S; Williamson, BAD; Pugh, D; Bawaked, SM; Basahel, SN; Obaid, AY; Scanlon, DO; Parkin, IP; Carmalt, CJ; - view fewer (2016) A single-source precursor approach to solution processed indium arsenide thin films. Journal of Materials Chemistry C , 4 pp. 6761-6768. 10.1039/C6TC02293F.

Maughan, AE; Ganose, AM; Almaker, MA; Scanlon, DO; Neilson, JR; (2018) Tolerance Factor and Cooperative Tilting Effects in Vacancy-Ordered Double Perovskite Halides. Chemistry of Materials , 30 (11) pp. 3909-3919. 10.1021/acs.chemmater.8b01549.

Maughan, AE; Ganose, AM; Bordelon, MM; Miller, EM; Scanlon, DO; Neilson, JR; (2016) Defect Tolerance to Intolerance in the Vacancy-Ordered Double Perovskite Semiconductors Cs2SnI6 and Cs2TeI6. Journal of the American Chemical Society , 138 (27) pp. 8453-8464. 10.1021/jacs.6b03207.

Maughan, AE; Ganose, AM; Candia, AM; Granger, JT; Scanlon, DO; Neilson, JR; (2018) Anharmonicity and Octahedral Tilting in Hybrid Vacancy-Ordered Double Perovskites. Chemistry of Materials , 30 (2) pp. 472-483. 10.1021/acs.chemmater.7b04516.

Maughan, AE; Ganose, AM; Scanlon, DO; Neilson, JR; (2019) Perspectives and Design Principles of Vacancy-Ordered Double Perovskite Halide Semiconductors. Chemistry of Materials , 31 (4) pp. 1184-1195. 10.1021/acs.chemmater.8b05036.

Mora-Fonz, D; Buckeridge, J; Logsdail, AJ; Scanlon, DO; Sokol, AA; Woodley, S; Catlow, CRA; (2015) Morphological Features and Band Bending at Nonpolar Surfaces of ZnO. Journal of Physical Chemistry C , 119 (21) pp. 11598-11611. 10.1021/acs.jpcc.5b01331.

Mosquera-Lois, I; Kavanagh, SR; Walsh, A; Scanlon, DO; (2023) Identifying the ground state structures of point defects in solids. npj Computational Materials , 9 , Article 25. 10.1038/s41524-023-00973-1.

Mosquera-Lois, Irea; Kavanagh, Seán R; Walsh, Aron; Scanlon, David O; (2022) ShakeNBreak: Navigating the defect configurational landscape. Journal of Open Source Software , 7 (80) , Article 4817. 10.21105/joss.04817.

Murgatroyd, PAE; Smiles, MJ; Savory, CN; Shalvey, TP; Swallow, JEN; Fleck, N; Robertson, CM; ... Veal, TD; + view all Murgatroyd, PAE; Smiles, MJ; Savory, CN; Shalvey, TP; Swallow, JEN; Fleck, N; Robertson, CM; Jackel, F; Alaria, J; Major, JD; Scanlon, DO; Veal, TD; - view fewer (2020) GeSe: Optical Spectroscopy and Theoretical Study of a van der Waals Solar Absorber. Chemistry of Materials , 32 (7) pp. 3245-3253. 10.1021/acs.chemmater.0c00453.

Neer, AJ; Milam-Guerrero, J; So, JE; Melot, BC; Ross, KA; Hulvey, Z; Brown, CM; ... Scanlon, DO; + view all Neer, AJ; Milam-Guerrero, J; So, JE; Melot, BC; Ross, KA; Hulvey, Z; Brown, CM; Sokol, AA; Scanlon, DO; - view fewer (2017) Ising-like antiferromagnetism on the octahedral sublattice of a cobalt-containing garnet and the potential for quantum criticality. Physical Review B , 95 (14) , Article 144419. 10.1103/PhysRevB.95.144419.

Nicolson, Adair; Breternitz, Joachim; Kavanagh, Seán R; Tomm, Yvonne; Morita, Kazuki; Squires, Alexander G; Tovar, Michael; ... Scanlon, David O; + view all Nicolson, Adair; Breternitz, Joachim; Kavanagh, Seán R; Tomm, Yvonne; Morita, Kazuki; Squires, Alexander G; Tovar, Michael; Walsh, Aron; Schorr, Susan; Scanlon, David O; - view fewer (2023) Interplay of Static and Dynamic Disorder in the Mixed-Metal Chalcohalide Sn2SbS2I3. Journal of the American Chemical Society 10.1021/jacs.2c13336. (In press).

Nicolson, Adair; Kavanagh, Seán R; Savory, Christopher N; Watson, Graeme W; Scanlon, David O; (2023) Cu₂SiSe₃ as a promising solar absorber: harnessing cation dissimilarity to avoid killer antisites. Journal of Materials Chemistry A 10.1039/d3ta02429f. (In press).

Pegg, JT; Shields, AE; Storr, MT; Scanlon, DO; De Leeuw, NH; (2020) Interaction of hydrogen with actinide dioxide (011) surfaces. The Journal of Chemical Physics , 153 (1) , Article 014705. 10.1063/5.0010200.

Pegg, JT; Shields, AE; Storr, MT; Scanlon, DO; de Leeuw, NH; (2019) Interaction of hydrogen with actinide dioxide (111) surfaces. Journal of Chemical Physics , 150 (13) , Article 134701. 10.1063/1.5087577.

Pegg, JT; Shields, AE; Storr, MT; Scanlon, DO; De Leeuw, NH; (2019) Noncollinear Relativistic DFT + U Calculations of Actinide Dioxide Surfaces. Journal of Physical Chemistry C , 123 (1) pp. 356-366. 10.1021/acs.jpcc.8b07823.

Pegg, JT; Shields, AE; Storr, MT; Wills, AS; Scanlon, DO; de Leeuw, NH; (2019) Magnetic structure of UO2 and NpO2 by first-principle methods. Physical Chemistry Chemical Physics 10.1039/c8cp03581d. (In press).

Pegg, JT; Shields, AE; Storr, MT; Wills, AS; Scanlon, DO; de Leeuw, NH; (2018) Hidden magnetic order in plutonium dioxide nuclear fuel. Physical Chemistry Chemical Physics , 20 (32) pp. 20943-20951. 10.1039/c8cp03583k.

Phillips, LJ; Savory, CN; Hutter, OS; Yates, PJ; Shiel, H; Mariotti, S; Bowen, L; ... Major, JD; + view all Phillips, LJ; Savory, CN; Hutter, OS; Yates, PJ; Shiel, H; Mariotti, S; Bowen, L; Birkett, M; Durose, K; Scanlon, DO; Major, JD; - view fewer (2018) Current Enhancement via a TiO2Window Layer for CSS Sb2Se3Solar Cells: Performance Limits and High Voc. IEEE Journal of Photovoltaics 10.1109/JPHOTOV.2018.2885836. (In press).

Ponja, SD; Williamson, BAD; Sathasivam, S; Scanlon, DO; Parkin, IP; Carmalt, CJ; (2018) Enhanced electrical properties of antimony doped tin oxide thin films deposited: Via aerosol assisted chemical vapour deposition. Journal of Materials Chemistry C , 6 (27) pp. 7257-7266. 10.1039/c8tc01929k.

Powell, MJ; Williamson, BAD; Baek, SY; Manzi, J; Potter, DB; Scanlon, DO; Carmalt, CJ; (2018) Phosphorus doped SnO2 thin films for transparent conducting oxide applications: synthesis, optoelectronic properties and computational models. Chemical Science , 9 (41) pp. 7968-7980. 10.1039/c8sc02152j.

Quackenbush, NF; Paik, H; Wahila, MJ; Sallis, S; Holtz, ME; Huang, X; Ganose, A; ... Piper, LFJ; + view all Quackenbush, NF; Paik, H; Wahila, MJ; Sallis, S; Holtz, ME; Huang, X; Ganose, A; Morgan, BJ; Scanlon, DO; Gu, Y; Xue, F; Chen, LQ; Sterbinsky, GE; Schlueter, C; Lee, TL; Woicik, JC; Guo, JH; Brock, JD; Muller, DA; Arena, DA; Schlom, DG; Piper, LFJ; - view fewer (2016) Stability of the M2 phase of vanadium dioxide induced by coherent epitaxial strain. Physical Review B , 94 (8) , Article 085105. 10.1103/PhysRevB.94.085105.

Quesada-Gonzalez, M; Williamson, BAD; Sotelo-Vazquez, C; Kafizas, A; Boscher, ND; Quesada-Cabrera, R; Scanlon, DO; ... Parkin, IP; + view all Quesada-Gonzalez, M; Williamson, BAD; Sotelo-Vazquez, C; Kafizas, A; Boscher, ND; Quesada-Cabrera, R; Scanlon, DO; Carmalt, CJ; Parkin, IP; - view fewer (2018) Deeper Understanding of Interstitial Boron-Doped Anatase Thin Films as A Multifunctional Layer Through Theory and Experiment. The Journal of Physical Chemistry C , 122 (1) pp. 714-726. 10.1021/acs.jpcc.7b11142.

Rahim, W; Cheng, A; Lyu, C; Shi, T; Wang, Z; Scanlon, D; Palgrave, R; (2020) Geometric analysis and formability of the cubic A2BX6 vacancy ordered double perovskite structure. Chemistry of Materials , 32 (22) pp. 9573-9583. 10.1021/acs.chemmater.0c02806.

Rahim, W; Skelton, JM; Scanlon, DO; (2021) Ca_{4}Sb_{2}O and Ca_{4}Bi_{2}O: two promising mixed-anion thermoelectrics. Journal of Materials Chemistry A 10.1039/d1ta03649a. (In press).

Rahim, W; Skelton, JM; Savory, CN; Evans, IR; Evans, JSO; Walsh, A; Scanlon, DO; (2020) Polymorph exploration of bismuth stannate using first-principles phonon mode mapping. Chemical Science 10.1039/d0sc02995e. (In press).

Rahim, W; Skelton, JM; Scanlon, DO; (2020) α-Bi2Sn2O7: a potential room temperature n-type oxide thermoelectric. Journal of Materials Chemistry A 10.1039/d0ta03945d. (In press).

Regoutz, A; Ganose, AM; Blumenthal, L; Schlueter, C; Lee, TL; Kieslich, G; Cheetham, AK; ... Payne, DJ; + view all Regoutz, A; Ganose, AM; Blumenthal, L; Schlueter, C; Lee, TL; Kieslich, G; Cheetham, AK; Kerherve, G; Huang, YS; Chen, RS; Vinai, G; Pincelli, T; Panaccione, G; Zhang, KHL; Egdell, RG; Lischner, J; Scanlon, DO; Payne, DJ; - view fewer (2019) Insights into the electronic structure of OsO2 using soft and hard x-ray photoelectron spectroscopy in combination with density functional theory. Physical Review Materials , 3 (2) , Article 025001. 10.1103/PhysRevMaterials.3.025001.

Regoutz, A; Mascheck, M; Wiell, T; Eriksson, SK; Liljenberg, C; Tetzner, K; Williamson, BAD; ... Palmgren, P; + view all Regoutz, A; Mascheck, M; Wiell, T; Eriksson, SK; Liljenberg, C; Tetzner, K; Williamson, BAD; Scanlon, DO; Palmgren, P; - view fewer (2018) A novel laboratory-based hard X-ray photoelectron spectroscopy system. Review of Scientific Instruments , 89 (7) , Article 073105. 10.1063/1.5039829.

Rodriguez, Luisa Herring; Spooner, Kieran B; Einhorn, Maud; Scanlon, David O; (2023) Sr2Sb2O7: a novel earth abundant oxide thermoelectric. Journal of Materials Chemistry C 10.1039/d3tc01003a. (In press).

Sathasivam, S; Arnepalli, RR; Bhachu, DS; Lu, Y; Buckeridge, J; Scanlon, DO; Kumar, B; ... Carmalt, CJ; + view all Sathasivam, S; Arnepalli, RR; Bhachu, DS; Lu, Y; Buckeridge, J; Scanlon, DO; Kumar, B; Singh, KK; Visser, RJ; Blackman, CS; Carmalt, CJ; - view fewer (2016) Single Step Solution Processed GaAs Thin Films from GaMe 3 and BuAsH 2 under Ambient Pressure. The Journal of Physical Chemistry C , 120 (13) pp. 7013-7019. 10.1021/acs.jpcc.6b00850.

Sathasivam, S; Williamson, BAD; Al Thabaiti, SA; Obaid, AY; Basahel, SN; Mokhtar, M; Scanlon, DO; ... Parkin, IP; + view all Sathasivam, S; Williamson, BAD; Al Thabaiti, SA; Obaid, AY; Basahel, SN; Mokhtar, M; Scanlon, DO; Carmalt, CJ; Parkin, IP; - view fewer (2017) Chemical Vapor Deposition Synthesis and Optical Properties of Nb2O5 thin films with Hybrid Functional Theoretical Insight into Band Structure and Band Gaps. ACS Applied Materials & Interfaces , 9 (21) pp. 18031-18038. 10.1021/acsami.7b00907.

Sathasivam, S; Williamson, BAD; Kafizas, A; Althabaiti, SA; Obaid, AY; Basahel, SN; Scanlon, DO; ... Parkin, IP; + view all Sathasivam, S; Williamson, BAD; Kafizas, A; Althabaiti, SA; Obaid, AY; Basahel, SN; Scanlon, DO; Carmalt, CJ; Parkin, IP; - view fewer (2016) Computational and Experimental Study of Ta2O5 Thin Films. Journal of Physical Chemistry C , 121 (1) pp. 202-210. 10.1021/acs.jpcc.6b11073.

Savory, CN; Ganose, AM; Scanlon, DO; (2017) Exploring the PbS–Bi 2 S 3 Series for Next Generation Energy Conversion Materials. Chemistry of Materials , 29 (12) pp. 5156-5167. 10.1021/acs.chemmater.7b00628.

Savory, CN; Ganose, AM; Travis, W; Atri, RS; Palgrave, RG; Scanlon, DO; (2016) An assessment of silver copper sulfides for photovoltaic applications: theoretical and experimental insights. Journal of Materials Chemistry A , 4 (32) pp. 12648-12657. 10.1039/c6ta03376h.

Savory, CN; Palgrave, RG; Bronstein, H; Scanlon, DO; (2016) Spatial Electron-hole Separation in a One Dimensional Hybrid Organic-Inorganic Lead Iodide. Science Reports , 6 , Article 20626. 10.1038/srep20626.

Savory, CN; Scanlon, DO; (2019) The complex defect chemistry of antimony selenide. Journal of Materials Chemistry A , 7 (17) pp. 10739-10744. 10.1039/c9ta02022e.

Savory, CN; Walsh, A; Scanlon, DO; (2016) Can Pb-Free Halide Double Perovskites Support High-Efficiency Solar Cells? ACS Energy Letters , 1 (5) pp. 949-955. 10.1021/acsenergylett.6b00471.

Scanlon, DO; (2019) Leading the Charge of Electride Discovery. Matter , 1 (5) pp. 1113-1114. 10.1016/j.matt.2019.10.012.

Scanlon, DO; Kehoe, AB; Watson, GW; Jones, MO; David, WI; Payne, DJ; Egdell, RG; ... Walsh, A; + view all Scanlon, DO; Kehoe, AB; Watson, GW; Jones, MO; David, WI; Payne, DJ; Egdell, RG; Edwards, PP; Walsh, A; - view fewer (2011) Nature of the band gap and origin of the conductivity of PbO2 revealed by theory and experiment. Physical Review Letters , 107 (24) , Article 246402. 10.1103/PhysRevLett.107.246402.

Scanlon, DO; Watson, GW; (2011) Uncovering the complex behavior of hydrogen in Cu2O. Physical Review Letters , 106 (18) , Article 186403. 10.1103/PhysRevLett.106.186403.

Shi, J; Rubinstein, EA; Li, W; Zhang, J; Yang, Y; Lee, T-L; Qin, C; ... Zhang, KHL; + view all Shi, J; Rubinstein, EA; Li, W; Zhang, J; Yang, Y; Lee, T-L; Qin, C; Yan, P; MacManus-Driscoll, JL; Scanlon, DO; Zhang, KHL; - view fewer (2022) Modulation of the Bi3+ 6s2 Lone Pair State in Perovskites for High-Mobility p-Type Oxide Semiconductors. Advanced Science , Article e2104141. 10.1002/advs.202104141. (In press).

Sokol, AA; Farrow, MR; Buckeridge, J; Logsdail, AJ; Catlow, CR; Scanlon, DO; Woodley, SM; (2014) Double bubbles: a new structural motif for enhanced electron-hole separation in solids. Physical Chemistry Chemical Physics , 16 (39) pp. 21098-21105. 10.1039/c4cp01900h.

Sotelo-Vazquez, C; Noor, N; Kafizas, A; Quesada-Cabrera, R; Scanlon, DO; Taylor, A; Durrant, JR; Sotelo-Vazquez, C; Noor, N; Kafizas, A; Quesada-Cabrera, R; Scanlon, DO; Taylor, A; Durrant, JR; Parkin, IP; - view fewer (2015) Multifunctional P-Doped TiO2 Films: A New Approach to Self-Cleaning, Transparent Conducting Oxide Materials. Chemistry of Materials , 27 (9) pp. 3234-3242. 10.1021/cm504734a.

Sotelo-Vazquez, C; Quesada-Cabrera, R; Ling, M; Scanlon, DO; Kafizas, A; Thakur, PK; Lee, TL; ... Parkin, IP; + view all Sotelo-Vazquez, C; Quesada-Cabrera, R; Ling, M; Scanlon, DO; Kafizas, A; Thakur, PK; Lee, TL; Taylor, A; Watson, GW; Palgrave, RG; Durrant, JR; Blackman, CS; Parkin, IP; - view fewer (2017) Evidence and Effect of Photogenerated Charge Transfer for Enhanced Photocatalysis in WO3/TiO2 Heterojunction Films: A Computational and Experimental Study. Advanced Functional Materials , 27 (18) , Article 1605413. 10.1002/adfm.201605413.

Spooner, KB; Ganose, AM; Leung, WWW; Buckeridge, J; Williamson, BAD; Palgrave, RG; Scanlon, DO; (2021) BaBi₂O₆: A Promising n-Type Thermoelectric Oxide with the PbSb₂O₆ Crystal Structure. Chemistry of Materials , 33 (18) pp. 7441-7456. 10.1021/acs.chemmater.1c02164.

Spooner, KB; Ganose, AM; Scanlon, DO; (2020) Assessing the limitations of transparent conducting oxides as thermoelectrics. Journal of Materials Chemistry A 10.1039/d0ta02247k. (In press).

Squires, AG; Davies, DW; Kim, S; Scanlon, DO; Walsh, A; Morgan, BJ; (2022) Low electronic conductivity of Li7La3Zr2 O12 solid electrolytes from first principles. Physical Review Materials , 6 (8) , Article 085401. 10.1103/PhysRevMaterials.6.085401.

Squires, Alexander G; Scanlon, David O; (2023) Understanding the limits to short-range order suppression in many-component disordered rock salt lithium-ion cathode materials. Journal of Materials Chemistry A , 11 (25) pp. 13765-13773. 10.1039/d3ta02088f.

Squires, Alexander G; Scanlon, David O; Morgan, Benjamin J; (2023) py-sc-fermi: self-consistent Fermi energies and defect concentrations from electronic structure calculations. The Journal of Open Source Software , 8 (82) , Article 4962. 10.21105/joss.04962.

Squires, AG; Scanlon, DO; Morgan, BJ; (2020) Native Defects and Their Doping Response in the Lithium Solid Electrolyte Li₇La₃Zr₂O₁₂. Chemistry of Materials , 32 (5) pp. 1876-1886. 10.1021/acs.chemmater.9b04319.

Swallow, JEN; Williamson, BAD; Sathasivam, S; Birkett, M; Featherstone, TJ; Murgatroyd, PAE; Edwards, HJ; ... Veal, TD; + view all Swallow, JEN; Williamson, BAD; Sathasivam, S; Birkett, M; Featherstone, TJ; Murgatroyd, PAE; Edwards, HJ; Lebens-Higgins, ZW; Duncan, DA; Farnworth, M; Warren, P; Peng, N; Lee, TL; Piper, LFJ; Regoutz, A; Carmalt, CJ; Parkin, IP; Dhanak, VR; Scanlon, DO; Veal, TD; - view fewer (2020) Resonant doping for high mobility transparent conductors: the case of Mo-doped In2O3. Materials Horizons , 7 (1) pp. 236-243. 10.1039/c9mh01014a.

Swallow, JEN; Williamson, BAD; Whittles, TJ; Birkett, M; Featherstone, TJ; Peng, N; Abbott, A; ... Veal, TD; + view all Swallow, JEN; Williamson, BAD; Whittles, TJ; Birkett, M; Featherstone, TJ; Peng, N; Abbott, A; Farnworth, M; Cheetham, KJ; Warren, P; Scanlon, DO; Dhanak, VR; Veal, TD; - view fewer (2018) Self-Compensation in Transparent Conducting F-Doped SnO2. Advanced Functional Materials , 28 (4) , Article 1701900. 10.1002/adfm.201701900.

Tapia-Ruiz, N; Armstrong, AR; Alptekin, H; Amores, MA; Au, H; Barker, J; Boston, R; ... Younesi, R; + view all Tapia-Ruiz, N; Armstrong, AR; Alptekin, H; Amores, MA; Au, H; Barker, J; Boston, R; Brant, WR; Brittain, JM; Chen, Y; Chhowalla, M; Choi, Y-S; Costa, SIR; Crespo Ribadeneyra, M; Cussen, SA; Cussen, EJ; David, WIF; Desai, A; Dickson, SAM; Eweka, E; Forero-Saboya, JD; Grey, CP; Griffin, JM; Gross, P; Hua, X; Irvine, JTS; Johansson, P; Jones, MO; Karlsmo, M; Kendrick, E; Kim, E; Kolosov, O; Li, Z; Mertens, SFL; Mogensen, R; Monconduit, L; Morris, RE; Naylor, AJ; Nikman, S; O'Keefe, CA; Ould, DMC; Palgrave, RG; Poizot, P; Ponrouch, A; Renault, S; Reynolds, EM; Rudola, A; Sayers, R; Scanlon, DO; Sen, S; Seymour, VR; Silvan, B; Sougrati, MT; Stievano, L; Stone, GS; Thomas, C; Titirici, M-M; Tong, J; Wood, TJ; Wright, DS; Younesi, R; - view fewer (2021) 2021 roadmap for sodium-ion batteries. Journal of Physics: Energy , 3 (3) , Article 031503. 10.1088/2515-7655/ac01ef.

Tappan, BA; Zhu, B; Cottingham, P; Mecklenburg, M; Scanlon, DO; Brutchey, RL; (2021) Crystal Structure of Colloidally Prepared Metastable Ag2Se Nanocrystals. Nano Letters , 21 (13) pp. 5881-5887. 10.1021/acs.nanolett.1c02045.

Travis, W; Glover, ENK; Bronstein, H; Scanlon, DO; Palgrave, RG; (2016) On the application of the tolerance factor to inorganic and hybrid halide perovskites: a revised system. Chemical Science , 7 (7) pp. 4548-4556. 10.1039/C5SC04845A.

Travis, W; Knapp, CE; Savory, CN; Ganose, AM; Kafourou, P; Song, X; Sharif, Z; ... Palgrave, RG; + view all Travis, W; Knapp, CE; Savory, CN; Ganose, AM; Kafourou, P; Song, X; Sharif, Z; Cockcroft, JK; Scanlon, DO; Bronstein, H; Palgrave, RG; - view fewer (2016) Hybrid organic-inorganic coordination complexes as tunable optical response materials. Inorganic Chemistry , 55 (7) pp. 3393-3400. 10.1021/acs.inorgchem.5b02749.

Veal, TD; Scanlon, DO; Kostecki, R; Arca, E; (2021) Accelerating the development of new solar absorbers by photoemission characterization coupled with density functional theory. JPhys Energy , 3 (3) , Article 032001. 10.1088/2515-7655/abebc9.

Verma, Shomik; Rivera, Miguel; Scanlon, David O; Walsh, Aron; (2022) Machine learned calibrations to high-throughput molecular excited state calculations. Journal of Chemical Physics , 156 (13) , Article 134116. 10.1063/5.0084535.

Wahila, MJ; Lebens-Higgins, ZW; Jackson, AJ; Scanlon, DO; Lee, TL; Zhang, J; Zhang, KHL; Wahila, MJ; Lebens-Higgins, ZW; Jackson, AJ; Scanlon, DO; Lee, TL; Zhang, J; Zhang, KHL; Piper, LFJ; - view fewer (2019) Band edge evolution of transparent Zn M2III O4 (MIII=Co, Rh, Ir) spinels. Physical Review B , 100 (8) , Article 085126. 10.1103/PhysRevB.100.085126.

Walsh, A; Sokol, AA; Buckeridge, J; Scanlon, DO; Catlow, CRA; (2018) Oxidation States and Ionicity. Nature Materials , 17 pp. 958-964. 10.1038/s41563-018-0165-7.

Walsh, A; Sokol, AA; Buckeridge, J; Scanlon, DO; Catlow, CRA; (2017) Electron Counting in Solids: Oxidation States, Partial Charges, and Ionicity. Journal of Physical Chemistry Letters , 8 (9) pp. 2074-2075. 10.1021/acs.jpclett.7b00809.

Wang, Yongjie; Kavanagh, Seán R; Burgués-Ceballos, Ignasi; Walsh, Aron; Scanlon, David; Konstantatos, Gerasimos; (2022) Cation disorder engineering yields AgBiS2 nanocrystals with enhanced optical absorption for efficient ultrathin solar cells. Nature Photonics , 16 pp. 235-241. 10.1038/s41566-021-00950-4.

Wang, Z; Ganose, AM; Niu, C; Scanlon, DO; (2019) Two-dimensional eclipsed arrangement hybrid perovskites for tunable energy level alignments and photovoltaics. Journal of Materials Chemistry C , 7 (17) pp. 5139-5147. 10.1039/c9tc01325c.

Wang, Z; Ganose, AM; Niu, C; Scanlon, DO; (2018) First-principles insights into tin-based two-dimensional hybrid halide perovskites for photovoltaics. Journal of Materials Chemistry A , 6 (14) pp. 5652-5660. 10.1039/c8ta00751a.

Whittles, TJ; Veal, TD; Savory, CN; Welch, AW; Lucas, FWDS; Gibbon, JT; Birkett, M; ... Dhanak, VR; + view all Whittles, TJ; Veal, TD; Savory, CN; Welch, AW; Lucas, FWDS; Gibbon, JT; Birkett, M; Potter, RJ; Scanlon, DO; Zakutayev, A; Dhanak, VR; - view fewer (2017) Core Levels, Band Alignments, and Valence-Band States in CuSbS2 for Solar Cell Applications. ACS Applied Materials and Interfaces , 9 (48) pp. 41916-41926. 10.1021/acsami.7b14208.

Whittles, TJ; Veal, TD; Savory, CN; Yates, PJ; Murgatroyd, PAE; Gibbon, JT; Birkett, M; ... Dhanak, VR; + view all Whittles, TJ; Veal, TD; Savory, CN; Yates, PJ; Murgatroyd, PAE; Gibbon, JT; Birkett, M; Potter, RJ; Major, JD; Durose, K; Scanlon, DO; Dhanak, VR; - view fewer (2019) Band Alignments, Band Gap, Core Levels, and Valence Band States in Cu₃BiS₃ for Photovoltaics. ACS Applied Materials & Interfaces , 11 (30) pp. 27033-27047. 10.1021/acsami.9b04268.

Williamson, BAD; Buckeridge, J; Brown, J; Ansbro, S; Palgrave, RG; Scanlon, DO; (2016) Engineering Valence Band Dispersion for High Mobility p-Type Semiconductors. Chemistry of Materials 10.1021/acs.chemmater.6b03306. (In press).

Williamson, BAD; Buckeridge, J; Chadwick, NP; Sathasivam, S; Carmalt, CJ; Parkin, IP; Scanlon, DO; (2019) Dispelling the Myth of Passivated Codoping in TiO2. Chemistry of Materials , 31 (7) pp. 2577-2589. 10.1021/acs.chemmater.9b00257.

Williamson, BAD; Featherstone, TJ; Sathasivam, SS; Swallow, JEN; Shiel, H; Jones, LAH; Smiles, MJ; ... Scanlon, DO; + view all Williamson, BAD; Featherstone, TJ; Sathasivam, SS; Swallow, JEN; Shiel, H; Jones, LAH; Smiles, MJ; Regoutz, A; Lee, T-L; Xia, X; Blackman, C; Thakur, PK; Carmalt, CJ; Parkin, IP; Veal, TD; Scanlon, DO; - view fewer (2020) Resonant Ta Doping for Enhanced Mobility in Transparent Conducting SnO₂. Chemistry of Materials , 32 (5) pp. 1964-1973. 10.1021/acs.chemmater.9b04845.

Williamson, BAD; Limburn, GJ; Watson, GW; Hyett, G; Scanlon, DO; (2020) Computationally Driven Discovery of Layered Quinary Oxychalcogenides: Potential p-Type Transparent Conductors? Matter 10.1016/j.matt.2020.05.020. (In press).

Willis, J; Scanlon, DO; (2021) Latest directions in p-type transparent conductor design. Journal of Materials Chemistry C 10.1039/d1tc02547c. (In press).

Willis, Joe; Bravić, Ivona; Schnepf, Rekha R; Heinselman, Karen N; Monserrat, Bartomeu; Unold, Thomas; Zakutayev, Andriy; ... Crovetto, Andrea; + view all Willis, Joe; Bravić, Ivona; Schnepf, Rekha R; Heinselman, Karen N; Monserrat, Bartomeu; Unold, Thomas; Zakutayev, Andriy; Scanlon, David O; Crovetto, Andrea; - view fewer (2022) Prediction and realisation of high mobility and degenerate p-type conductivity in CaCuP thin films. Chemical Science , 13 pp. 5872-5883. 10.1039/d2sc01538b.

Wu, L; Dzade, NY; Gao, L; Scanlon, DO; Öztürk, Z; Hollingsworth, N; Weckhuysen, BM; ... Hofmann, JP; + view all Wu, L; Dzade, NY; Gao, L; Scanlon, DO; Öztürk, Z; Hollingsworth, N; Weckhuysen, BM; Hensen, EJ; de Leeuw, NH; Hofmann, JP; - view fewer (2016) Enhanced Photoresponse of FeS2 Films: The Role of Marcasite-Pyrite Phase Junctions. Advanced Materials , 28 (43) pp. 9602-9607. 10.1002/adma.201602222.

Xie, Z; Sui, Y; Buckeridge, J; Catlow, CRA; Keal, TW; Sherwood, P; Walsh, A; ... Sokol, AA; + view all Xie, Z; Sui, Y; Buckeridge, J; Catlow, CRA; Keal, TW; Sherwood, P; Walsh, A; Farrow, MR; Scanlon, DO; Woodly, SM; Sokol, AA; - view fewer (2019) Donor and acceptor characteristics of native point defects in GaN. Journal of Physics D: Applied Physics , 52 (33) , Article 335104. 10.1088/1361-6463/ab2033.

Xie, Z; Sui, Y; Buckeridge, J; Catlow, CRA; Keal, TW; Sherwood, P; Walsh, A; ... Sokol, AA; + view all Xie, Z; Sui, Y; Buckeridge, J; Catlow, CRA; Keal, TW; Sherwood, P; Walsh, A; Scanlon, DO; Woodley, SM; Sokol, AA; - view fewer (2017) Demonstration of the donor characteristics of Si and O defects in GaN using hybrid QM/MM. physica status solidi (a) , 214 (4) , Article 1600445. 10.1002/pssa.201600445.

Yamamoto, T; Oswald, IWH; Savory, CN; Ohmi, T; Koegel, AA; Scanlon, DO; Kageyama, H; Yamamoto, T; Oswald, IWH; Savory, CN; Ohmi, T; Koegel, AA; Scanlon, DO; Kageyama, H; Neilson, JR; - view fewer (2020) Structure and Optical Properties of Layered Perovskite (MA)₂PbI₂–ₓBrₓ(SCN)₂ (0 ≤ x < 1.6). Inorganic Chemistry , 59 (23) pp. 17379-17384. 10.1021/acs.inorgchem.0c02686.

Yang, H; Savory, CN; Morgan, BJ; Scanlon, DO; Skelton, JM; Walsh, A; (2020) Chemical Trends in the Lattice Thermal Conductivity of Li(Ni, Mn, Co)O₂ (NMC) Battery Cathodes. Chemistry of Materials , 32 (17) pp. 7542-7550. 10.1021/acs.chemmater.0c02908.

Yang, H; Yang, J-Y; Savory, CN; Skelton, JM; Morgan, BJ; Scanlon, DO; Walsh, A; (2019) Highly Anisotropic Thermal Transport in LiCoO₂. The Journal of Physical Chemistry Letters , 10 (18) pp. 5552-5556. 10.1021/acs.jpclett.9b02073.

Yeandel, SR; Scanlon, DO; Goddard, P; (2019) Enhanced Li-ion dynamics in trivalently doped lithium phosphidosilicate Li2SiP2: a candidate material as a solid Li electrolyte. Journal of Materials Chemistry A , 7 (8) pp. 3953-3961. 10.1039/c8ta10788b.

Zhang, Jiaye; Willis, Joe; Yang, Zhenni; Sheng, Ziqian; Wang, Lai-Sen; Lee, Tien-Lin; Chen, Lang; ... Zhang, Kelvin HL; + view all Zhang, Jiaye; Willis, Joe; Yang, Zhenni; Sheng, Ziqian; Wang, Lai-Sen; Lee, Tien-Lin; Chen, Lang; Scanlon, David O; Zhang, Kelvin HL; - view fewer (2022) Direct determination of band-gap renormalization in degenerately doped ultrawide band gap β-Ga_{2}O_{3} semiconductor. Physical Review B , 106 (20) , Article 205305. 10.1103/physrevb.106.205305.

Zhang, S; Li, ML; Jiang, M; Xiao, HY; Scanlon, DO; Zu, XT; (2021) Formation and migration of vacancy defects in GeSe and SnSe. Journal of Physics B: Atomic, Molecular and Optical Physics , 54 (3) , Article 035003. 10.1088/1361-6455/abd9fd.

Zhang, Sa; Yang, Baishun; Liu, Zijiang; Zu, Xiaotao; Scanlon, David O; Huang, Bing; Qiao, Liang; Zhang, Sa; Yang, Baishun; Liu, Zijiang; Zu, Xiaotao; Scanlon, David O; Huang, Bing; Qiao, Liang; Xiao, Haiyan; - view fewer (2022) Tunable interface states driven by ferroelectric polarization discontinuity in BiFeO₃-based superlattice. Applied Physics Letters , 121 (22) , Article 221601. 10.1063/5.0098699.

Zhu, B; Lu, Z; Pickard, CJ; Scanlon, D; (2021) Accelerating Cathode Material Discovery through Ab Initio Random Structure Searching. APL Materials , Article 121111. 10.1063/5.0076220.

Zhu, B; Scanlon, DO; (2022) Predicting lithium iron oxysulphides for battery cathodes. ACS Applied Energy Materials , 5 (1) pp. 575-584. 10.1021/acsaem.1c03094.

Proceedings paper

Swallow, JEN; Williamson, BAD; Birkett, M; Abbott, A; Farnworth, M; Featherstone, TJ; Peng, N; ... Veal, TD; + view all Swallow, JEN; Williamson, BAD; Birkett, M; Abbott, A; Farnworth, M; Featherstone, TJ; Peng, N; Cheetham, KJ; Warren, P; Regoutz, A; Duncan, DA; Lee, T-L; Scanlon, DO; Dhanak, VR; Veal, TD; - view fewer (2018) A hard x-ray photoemission study of transparent conducting fluorine-doped tin dioxide. In: 2018 IEEE 7th World Conference on Photovoltaic Energy Conversion (WCPEC) (A Joint Conference of 45th IEEE PVSC, 28th PVSEC & 34th EU PVSEC). (pp. pp. 3051-3055). IEEE: Waikoloa Village, HI, USA.

Thesis

Savory, Christopher N; (2018) A Theoretical Exploration of Emerging Solar Absorber Materials. Doctoral thesis (Ph.D), UCL (University College London).

Williamson, BAD; (2018) Understanding the Electronic and Thermodynamic Properties of Wide Band Gap Materials. Doctoral thesis (Ph.D), UCL (University College London).

This list was generated on Sun Jan 18 06:07:54 2026 GMT.