Every smartphone screen, solar panel, and smart window relies on a handful of the same transparent conducting oxides—materials that are both see-through and electrically conductive—and that limited palette is holding back new device designs. The PRAETORIAN project will use computer simulations to systematically search for new oxides made from under-explored elements like germanium, antimony, and bismuth, aiming to break the field’s decades-long reliance on just four standard materials (zinc oxide, tin dioxide, indium oxide, and gallium oxide). The team has already proven the approach works, computationally designing and then experimentally creating the first new transparent conducting oxide in over a decade. If successful, this project could expand the range of materials available for touchscreens, solar cells, and power electronics, potentially enabling devices with better performance or entirely new functions. This is fundamental materials science: the work will establish design principles for tailoring a material’s optical and electronic properties, but any practical applications will depend on future device engineering.
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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.
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