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Investigation of factors affecting the stability of compounds formed by isovalent substitution in layered oxychalcogenides, leading to identification of Ba₃Sc₂O₅Cu₂Se₂, Ba₃Y₂O₅Cu₂S₂, Ba₃Sc₂O₅Ag₂Se₂ and Ba₃In₂O₅Ag₂Se₂

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. Green open access

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Abstract

Four novel compositions containing chalcogenide layers, adopting the Ba3M2O5M′2Ch2 layered structure have been identified: Ba3Sc2O5Cu2Se2, Ba3Y2O5Cu2S2, Ba3Sc2O5Ag2Se2 and Ba3In2O5Ag2Se2. A comprehensive comparison of experimental and computational results providing the crystallographic and electronic structure of the compounds under investigation has been conducted. Materials were synthesised at 800 °C under vacuum using a conventional ceramic synthesis route with combination of binary oxide and chalcogenide precursors. We report their structures determined by Rietveld refinement of X-ray powder diffraction patterns, and band gaps determined from optical measurements, which range from 1.44 eV to 3.04 eV. Through computational modelling we can also present detailed band structures and propose that, based on their predicted transport properties, Ba3Sc2O5Ag2Se2 has potential as a visible light photocatalyst and Ba3Sc2O5Cu2Se2 is of interest as a p-type transparent conductor. These four novel compounds are part of a larger series of sixteen compounds adopting the Ba3M2O5M′2Ch2 structure that we have considered, of which approximately half are stable and can be synthesized. Analysis of the compounds that cannot be synthesized from this group allows us to identify why compounds containing either M = La, or silver sulfide chalcogenide layers, cannot be formed in this structure type.

Type: Article
Title: Investigation of factors affecting the stability of compounds formed by isovalent substitution in layered oxychalcogenides, leading to identification of Ba₃Sc₂O₅Cu₂Se₂, Ba₃Y₂O₅Cu₂S₂, Ba₃Sc₂O₅Ag₂Se₂ and Ba₃In₂O₅Ag₂Se₂
Open access status: An open access version is available from UCL Discovery
DOI: 10.1039/d1tc05051f
Publisher version: https://doi.org/10.1039/D1TC05051F
Language: English
Additional information: This article is licensed under a Creative Commons Attribution 3.0 Unported Licence (http://creativecommons.org/licenses/by/3.0/).
UCL classification: UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Maths and Physical Sciences
UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Maths and Physical Sciences > Dept of Chemistry
UCL > Provost and Vice Provost Offices > UCL BEAMS
UCL
URI: https://discovery.ucl.ac.uk/id/eprint/10144531
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