Computational prediction and experimental realisation of earth- abundant transparent conducting oxide Ga-doped ZnSb2O6 Joe Willis 1,2 and David O. Scanlon 1,2 1 Department of Chemistry, University College London, 20 Gordon Street, London, WC1H 0AJ, United Kingdom 2 Thomas Young Centre, University College London, Gower Street, London, WC1E 6BT, United Kingdom 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 40 years. Here, we use hybrid density functional theory and a full defect chemistry analysis to demonstrate that ZnSb2O6 is an ideal transparent conducting oxide comprised of earth-abundant elements, and we identify gallium as the optimal dopant to yield high conductivity and transparency.[1] We simulate charge transport properties, such as electron mobility and scattering rates, using the AMSET code,[2] and show that ZnSb2O6 has the largest work- function of all known transparent conductors, bringing well needed variety to the transparent electrode market. 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 powerful theory-experiment collaboration emphasises the rôle of defects and defect control in semiconductors, and demonstrates the possibility of a family of Sb(V)-containing oxides for transparent conducting applications. References
1. Jackson, A. J. et al, ACS Energy Letters, 2022, 7, 3806 2. Ganose, A. M. et al, Nat. Commun., 2021, 12, 2222
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© The Author(s), 2023
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