Post Transition Metal Oxides for Optoelectronic Applications (PRAETORIAN)

用于光电应用的后过渡金属氧化物 (PRAETORIAN)

• 批准号: EP/Y019504/1
• 负责人: David Scanlon
• 金额: $ 215.83万
• 依托单位: University of Birmingham
• 依托单位国家: 英国
• 项目类别: Research Grant
• 财政年份: 2023
• 资助国家: 英国
• 起止时间: 2023 至 无数据
• 项目状态: 未结题
• 来源: https://gtr.ukri.org/projects?ref=EP%2FY019504%2F1
• 关键词: Post; Transition; Metal; Oxides; Optoelectronic

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.

宽带隙 (WBG) 材料被假定为绝缘体，显示金属导电性的材料被假定为不透明，并且这两种属性通常被认为是相互排斥的。然而，透明导电氧化物（TCO）是一种独特的材料，在单一材料中表现出光学透明性和导电性，这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、平板显示器等领域的重要组成部分，目前在电力电子应用中取得了成功。尽管有如此多的应用，但仍严重依赖少量后过渡金属 TCO（ZnO） 、SnO2、In2O3、Ga2O3），这限制了它们可以支持的设备数量和类型。因此，发现更多可以掺杂以显示金属导电性的宽带隙氧化物是该领域的一项巨大挑战。 PRAETORIAN 将通过计算来预测并全面表征一系列新的 TCO。至关重要的是，这代表了第一个扩展我们可以为设备选择的氧化物范围的系统方法。基于概念验证工作，我们通过计算设计并通过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可筛选尚未开发的后过渡金属氧化物化学物质，即含有 Ge(IV)、Sb(V) 和 Bi(V) 的氧化物。这项研究产生的结构-性能信息将使我们能够为新的 TCO 开发设计原则，并针对一系列设备进行目标频段调整。有前途的候选人将通过该领域专家的协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，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最前沿的地位。