O'Neil, DH; Walsh, A; Jacobs, RMJ; Kuznetsov, VL; Egdell, RG; Edwards, PP; (2010) Experimental and density-functional study of the electronic structure of In4Sn3O12. PHYS REV B , 81 (8) , Article 085110. 10.1103/PhysRevB.81.085110.
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The electronic structure of In4Sn3O12 has been studied by optical and x-ray photoemission spectroscopies and has been compared to electronic structure calculations carried out using density-functional theory. An excellent agreement is found between the experimental valence-band structure and that predicted by the calculations. The valence band derives its dominant character from O 2p states with three distinct features emerging from the hybridization with In and Sn 5s, 5p, and 4d states, respectively. The position of the valence-band edge in the x-ray photoemission spectrum suggests a fundamental electronic gap of 2.7 eV whereas the onset of strong optical absorption is predicted to occur at 3.3 eV.
|Title:||Experimental and density-functional study of the electronic structure of In4Sn3O12|
|Keywords:||TOTAL-ENERGY CALCULATIONS, X-RAY PHOTOEMISSION, SN-DOPED IN2O3, WAVE BASIS-SET, TRANSPARENT CONDUCTORS, OPTICAL-PROPERTIES, INDIUM OXIDE, THIN-FILMS, GAP, SEMICONDUCTORS|
|UCL classification:||UCL > School of BEAMS > Faculty of Maths and Physical Sciences > Chemistry|
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