Computational Prediction and Experimental Realisation of Earth-Abundant Transparent Conducting Oxide Ga-Doped ZnSb₂O₆

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 calculate the electron affinity of ZnSb₂O₆ from first principles.

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 oxide and power electronics applications.



[1] Jackson, A. J. et al, ACS Energy Letters, 2022, 7, 3806

[2] Ganose, A. M. et al, Nat. Commun., 2021, 12, 2222