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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 A D; Scanlon, David O; Hyett, Geoffrey.
Afiliación
  • Limburn GJ; School of Chemistry, University of Southampton Southampton SO17 1BJ UK g.hyett@soton.ac.uk.
  • Davies DW; Department of Chemistry, University College London, 20 Gordon Street London WC1H 0AJ UK.
  • Langridge N; Research Computing Service, Information and Communication Technology, Imperial College London London SW7 2AZ UK.
  • Malik Z; School of Chemistry, University of Southampton Southampton SO17 1BJ UK g.hyett@soton.ac.uk.
  • Williamson BAD; School of Chemistry, University of Southampton Southampton SO17 1BJ UK g.hyett@soton.ac.uk.
  • Scanlon DO; Department of Materials Science and Engineering, Norwegian University of Science and Technology (NTNU) Trondheim 7491 Norway.
  • Hyett G; Department of Chemistry, University College London, 20 Gordon Street London WC1H 0AJ UK.
J Mater Chem C Mater ; 10(10): 3784-3795, 2022 Mar 10.
Article en En | MEDLINE | ID: mdl-36325578
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.
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Texto completo: 1 Colección: 01-internacional Base de datos: MEDLINE Tipo de estudio: Diagnostic_studies / Prognostic_studies Idioma: En Revista: J Mater Chem C Mater Año: 2022 Tipo del documento: Article Pais de publicación: Reino Unido
Texto completo
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XML
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Texto completo: 1 Colección: 01-internacional Base de datos: MEDLINE Tipo de estudio: Diagnostic_studies / Prognostic_studies Idioma: En Revista: J Mater Chem C Mater Año: 2022 Tipo del documento: Article Pais de publicación: Reino Unido