Post Transition Metal Oxides for Optoelectronic Applications (PRAETORIAN)

宽带隙（WBG）材料被认为是绝缘体，显示金属导电性的材料被认为是不透明的，这两种性质通常被认为是相互排斥的。然而，透明导电氧化物（TCO）是在单一材料中显示光学透明性和导电性的独特材料，使得它们在现代光电子学中不可或缺;它们是太阳能电池、智能窗、触摸屏、平板显示器等中的重要部件，并且现在在电力电子应用中获得成功。尽管有这些许多应用，严重依赖于少量的后过渡金属TCO（ZnO、SnO 2、In 2 O3、Ga 2 O3），这限制了它们能够支持的器件的数量和类型。因此，发现更多可以掺杂以显示金属导电性的WBG氧化物是该领域的巨大挑战。PRAETORIAN将通过计算预测并完全验证一系列新的TCO。基于概念验证工作，我们已经通过计算设计和实验实现了十多年来的第一个新的TCO，该项目将使用计算建模技术来筛选未被探索的后过渡金属氧化物化学，即含有Ge（IV），Sb（V）和Bi（V）的氧化物。这项研究所产生的结构-性能信息将使我们能够开发新的TCO的设计原则，有针对性的带对齐的一系列设备。有希望的候选人将通过该领域专家的合作网络进行实验测试。PRAETORIAN将通过结合最先进的电子结构模拟技术进行体、表面和界面计算来扩展计算材料设计的边界，并巩固我的研究小组在计算材料科学的前沿。

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.