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Computational Prediction and Experimental Realization of Earth-Abundant Transparent Conducting Oxide Ga-Doped ZnSb2O6.
Jackson, Adam J; Parrett, Benjamin J; Willis, Joe; Ganose, Alex M; Leung, W W Winnie; Liu, Yuhan; Williamson, Benjamin A D; Kim, Timur K; Hoesch, Moritz; Veiga, Larissa S I; 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.
Afiliación
  • Jackson AJ; Scientific Computing Department, Science and Technology Facilities Council, Rutherford Appleton Laboratory, Harwell Science and Innovation Campus, Didcot, OxfordshireOX11 0QX, U.K.
  • Parrett BJ; London Centre for Nanotechnology and Department of Physics and Astronomy, University College London, Gordon Street, LondonWC1E 6BT, U.K.
  • Willis J; Diamond Light Source Ltd., Harwell Science and Innovation Campus, Didcot, OxfordshireOX11 0DE, U.K.
  • Ganose AM; Diamond Light Source Ltd., Harwell Science and Innovation Campus, Didcot, OxfordshireOX11 0DE, U.K.
  • Leung WWW; Department of Chemistry, University College London, 20 Gordon Street, LondonWC1H 0AJ, U.K.
  • Liu Y; Thomas Young Centre, University College London, Gower Street, LondonWC1E 6BT, U.K.
  • Williamson BAD; Department of Materials, Imperial College London, Exhibition Road, LondonSW7 2AZ, U.K.
  • Kim TK; Department of Chemistry, University College London, 20 Gordon Street, LondonWC1H 0AJ, U.K.
  • Hoesch M; London Centre for Nanotechnology and Department of Physics and Astronomy, University College London, Gordon Street, LondonWC1E 6BT, U.K.
  • Veiga LSI; Department of Chemistry, University College London, 20 Gordon Street, LondonWC1H 0AJ, U.K.
  • Kalra R; Department of Materials Science and Engineering, Norwegian University of Science and Technology (NTNU), Trondheim7491, Norway.
  • Neu J; Diamond Light Source Ltd., Harwell Science and Innovation Campus, Didcot, OxfordshireOX11 0DE, U.K.
  • Schmuttenmaer CA; London Centre for Nanotechnology and Department of Physics and Astronomy, University College London, Gordon Street, LondonWC1E 6BT, U.K.
  • Lee TL; Diamond Light Source Ltd., Harwell Science and Innovation Campus, Didcot, OxfordshireOX11 0DE, U.K.
  • Regoutz A; London Centre for Nanotechnology and Department of Physics and Astronomy, University College London, Gordon Street, LondonWC1E 6BT, U.K.
  • Lee TC; Diamond Light Source Ltd., Harwell Science and Innovation Campus, Didcot, OxfordshireOX11 0DE, U.K.
  • Veal TD; Department of Chemistry, University College London, 20 Gordon Street, LondonWC1H 0AJ, U.K.
  • Palgrave RG; Department of Chemistry, Yale University, New Haven, Connecticut06520-8107, United States.
  • Perry R; Department of Chemistry, Yale University, New Haven, Connecticut06520-8107, United States.
  • Scanlon DO; Diamond Light Source Ltd., Harwell Science and Innovation Campus, Didcot, OxfordshireOX11 0DE, U.K.
ACS Energy Lett ; 7(11): 3807-3816, 2022 Nov 11.
Article en En | MEDLINE | ID: mdl-36398093
Transparent conducting oxides have become ubiquitous in modern optoelectronics. However, the number of oxides that are transparent to visible light and have the metallic-like conductivity necessary for applications is limited to a handful of systems that have been known for the past 40 years. In this work, we use hybrid density functional theory and defect chemistry analysis to demonstrate that tri-rutile zinc antimonate, ZnSb2O6, is an ideal transparent conducting oxide and to identify gallium as the optimal dopant to yield high conductivity and transparency. To validate our computational predictions, we have synthesized both powder samples and single crystals of Ga-doped ZnSb2O6 which conclusively show behavior consistent with a degenerate transparent conducting oxide. This study demonstrates the possibility of a family of Sb(V)-containing oxides for transparent conducting oxide and power electronics applications.
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Texto completo: 1 Colección: 01-internacional Base de datos: MEDLINE Tipo de estudio: Prognostic_studies / Risk_factors_studies Idioma: En Revista: ACS Energy Lett Año: 2022 Tipo del documento: Article Pais de publicación: Estados Unidos
Texto completo
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Imprimir
XML
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Texto completo: 1 Colección: 01-internacional Base de datos: MEDLINE Tipo de estudio: Prognostic_studies / Risk_factors_studies Idioma: En Revista: ACS Energy Lett Año: 2022 Tipo del documento: Article Pais de publicación: Estados Unidos