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.

假定宽带隙（WBG）材料是绝缘子，假定表现出金属电导率的材料被认为是不透明的，并且通常认为这两种特性是相互排斥的。但是，透明的导电氧化物（TCO）是独特的材料，在单个材料中显示出光学透明度和电导率，使其在现代光电中必不可少。它们是太阳能电池，智能窗户，触摸屏，平板显示器等中的重要组件，现在正在为电力电子应用找到成功。尽管有许多应用程序，但对少数后过渡金属TCO（ZnO，SNO2，In2O3，In2O3，GA2O3，GA2O3）的限制限制了这些设备和类型的设备和类型的限制。因此，发现更多可以掺杂以显示金属电导率的WBG氧化物是该领域的巨大挑战。 Praetorian将在计算上预测并充分表征一系列新的TCO。至关重要的是，这是扩展我们可以为设备选择的氧化物调色板的第一种系统方法。基于概念验证工作，我们对十年来的计算设计和实验实现了第一个新的TCO，该项目将使用计算建模技术来使用计算机建模技术来筛选过过渡后金属氧化物化学化学化学化学，否则（v）（v）（V）（V）（v）（v）（v）。这项研究产生的结构 - 培训信息将使我们能够为具有针对一系列设备的有针对性带对齐的新TCO制定设计原理。有希望的候选人将通过该领域的专家协作网络对实验进行测试。 Praetorian将通过最先进的电子结构仿真技术的结合来扩展计算材料设计的边界，并在计算材料科学的最前沿巩固我的研究组。