Materials Chemistry

Computational prediction and experimental realisation of earth abundant transparent conducting oxide Ga-doped ZnSb2O6

Authors

  • Adam J. Jackson Scientific Computing Department, Science and Technology Facilities Council ,
  • Benjamin J. Parrett London Centre for Nanotechnology and Department of Physics and Astronomy, University College London & Diamond Light Source Ltd ,
  • Joe Willis Department of Chemistry, University College London & Thomas Young Centre, University College London & Diamond Light Source Ltd ,
  • Alex M. Ganose Imperial College London ,
  • W. W. Winnie Leung Department of Chemistry, University College London ,
  • Benjamin A. D. Williamson Norwegian University of Science and Technology ,
  • Yuhan Liu Department of Chemistry, University College London ,
  • Timur K. Kim Diamond Light Source Ltd ,
  • Moritz Hoesch Diamond Light Source Ltd & London Centre for Nanotechnology and Dept of Physics and Astronomy, University College London ,
  • Larissa S. I. Veiga Diamond Light Source Ltd ,
  • Raman Kalra Department of Chemistry, University College London ,
  • Jens Neu Department of Chemistry, Yale University ,
  • Charles A. Schmuttenmaer Department of Chemistry, Yale University ,
  • Tien-Lin Lee Diamond Light Source Ltd ,
  • Anna Regoutz Diamond Light Source Ltd & Department of Chemistry, University College London ,
  • Tim D. Veal Department of Physics and Stephenson Institute for Renewable Energy, University of Liverpool ,
  • Robert G. Palgrave Department of Chemistry, University College London ,
  • Robin Perry London Centre for Nanotechnology and Dept of Physics and Astronomy, University College London & ISIS Pulsed Neutron and Muon Source ,
  • David O. Scanlon Department of Chemistry, University College London & Thomas Young Centre, University College London

Abstract

Transparent conducting oxides have become ubiquitous in modern opto-electronics. 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 forty 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 identify gallium as the optimal dopant to yield high conductivity and transparency. To validate our computational predictions, we have synthesised both powder samples and single crystals of Ga-doped ZnSb2O6 which conclusively show behaviour 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.

Version notes

Several structural changes, figures combined, inclusion of HAXPES core and survey spectra, inclusion of EDS spectra, further discussion of defect behaviour.

Content

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