Post Transition Metal Oxides for Optoelectronic Applications (PRAETORIAN)

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Wide band gap (WBG) materials are assumed to be insulators, materials that display metallic conductivity are assumed to be opaque, and these two properties are often thought to be mutually exclusive. Transparent conducting oxides (TCOs), however, are unique materials that display optical transparency and electrical conductivity in a single material, making them indispensable in modern optoelectronics; they are vital components in solar cells, smart windows, touch screens, flat panel displays, etc and are now finding success for power electronics applications.Despite these many applications, there is a heavy dependence on a small number of post transition metal TCOs (ZnO, SnO2, In2O3, Ga2O3), which places limitations on the number and type of devices that they can support. Discovering more WBG oxides that can be doped to display metallic conductivity is therefore a grand challenge in the field. PRAETORIAN will computationally predict and fully characterise a range of new TCOs. Crucially, this represents the first systematic approach for expanding the palette of oxides that we can choose for devices.Based on proof-of-concept work where we have computationally designed and experimentally realised the first new TCO in over a decade, this project will use computational modelling techniques to screen underexplored post transition metal oxide chemistries, namely oxides containing Ge(IV), Sb(V) and Bi(V). The structure-property information yielded by this study will allow us to develop design principles for new TCOs with targeted band alignments for a range of devices. Promising candidates will be experimentally tested through a collaborative network of experts in the field. PRAETORIAN will extend the boundaries of computational materials design through the combination of state-of-the-art electronic structure simulation techniques for bulk, surface and interface calculations, and consolidate my research group at the forefront of computational materials science.