journal article·2022-11-11Open access

Computational Prediction and Experimental Realization of Earth-Abundant Transparent Conducting Oxide Ga-Doped ZnSb 2 O 6

Adam J. Jackson, Benjamin J. Parrett, Joe Willis, Alex M. Ganose, W. W. Winnie Leung, Yuhan Liu, Benjamin A. D. Williamson, Timur K. Kim, Moritz Hoesch, Larissa S. I. Veiga, Raman Kalra, Jens Neu, Charles A. Schmuttenmaer, Tien-Lin Lee, Anna Regoutz, Tung-Chun Lee, Tim D. Veal, Robert G. Palgrave, Robin Perry, David O. Scanlon

ACS Energy Letters· Volume 7· Issue 11

Abstract

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.
Source: europepmc · Quality: candidate unverified · Source record ↗

Research context

OpenAlex topics: ZnO doping and properties · Quantum Dots Synthesis And Properties · Pigment Synthesis and Properties

SciVX discovery tags are terminology-based. OpenAlex topics are source-provided classifications.

Affiliations

Scientific Computing Department, Science and Technology Facilities Council, Rutherford Appleton Laboratory, Harwell Science and Innovation Campus, Didcot, OxfordshireOX11 0QX, U.K.

London Centre for Nanotechnology and Department of Physics and Astronomy, University College London, Gordon Street, LondonWC1E 6BT, U.K.

Diamond Light Source Ltd., Harwell Science and Innovation Campus, Didcot, OxfordshireOX11 0DE, U.K.

Department of Chemistry, University College London, 20 Gordon Street, LondonWC1H 0AJ, U.K.

Thomas Young Centre, University College London, Gower Street, LondonWC1E 6BT, U.K.

Department of Materials, Imperial College London, Exhibition Road, LondonSW7 2AZ, U.K.

Department of Materials Science and Engineering, Norwegian University of Science and Technology (NTNU), Trondheim7491, Norway

Department of Chemistry, Yale University, New Haven, Connecticut06520-8107, United States

Institute of Materials Discovery, University College London, Malet Place, LondonWC1E 7JE, U.K.

Department of Physics and Stephenson Institute for Renewable Energy, University of Liverpool, LiverpoolL69 7ZF, U.K.

ISIS Pulsed Neutron and Muon Source, Rutherford Appleton Laboratory, Harwell Science and Innovation Campus, Didcot, OxfordshireOX11 0QX, U.K.

Funding

Engineering and Physical Sciences Research Council · Royal Society of Chemistry

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