Joint computational and experimental study of Brownmillerites for novel renewable energy applications

褐磨石在新型可再生能源应用中的联合计算和实验研究

• 批准号: 2748016
• 金额: --
• 依托单位: Durham University
• 依托单位国家: 英国
• 项目类别: Studentship
• 财政年份: 2022
• 资助国家: 英国
• 起止时间: 2022 至 无数据
• 项目状态: 未结题
• 来源: https://gtr.ukri.org/projects?ref=studentship-2748016
• 关键词: Joint; computational; experimental; study; Brownmillerites

Brownmillerite phases, oxide-deficient perovskite structures, have previously gained interest as high temperatures oxide-ion conductors, and more recently as photocatalysts. However, their wider energy applications are relatively underexplored. The flexibility of the structure to host a range of p-block and transition metals indicates promise to engineer suitable band gaps to match the solar spectrum, and hence also be suitable photovoltaics. In addition to their promising electronic structure, they can be tailored to adopt polar crystal structures, which could lead to the design of the elusive photoferroic - a polar material that generates spontaneous shift currents and reduces photo-induced carrier recombination and therefore enhances photovoltaic (and photocatalytic) properties. To date, this has been overlooked in brownmillerite energy materials research. The complementary expertise of the supervisory team in the study of ferroic materials from both theory and experiment is well suited to the design and optimisation of brownmillerite materials for photoferroic applications.This research project is interdisciplinary, providing the student with the opportunity to develop expertise in both theory and computation (density functional theory) and experimental techniques (materials synthesis, structural and properties measurements).The PhD will consist of three work strands:1) DFT to identify known and proposed brownmillerite phases likely to adopt polar crystal structures with appropriate band gaps.2) Results from this first strand will form synthetic targets. Samples will be synthesised by solid state reactions and structural characterisation will be carried out by diffraction and microscopy.3) Property measurements will be performed by collaborators on promising photoferroic candidates.

棕钙钛矿相，氧化物缺乏的钙钛矿结构，以前作为高温氧化物离子导体，最近作为光催化剂，已经引起了人们的兴趣。然而，它们更广泛的能源应用相对来说还没有得到充分的探索。该结构容纳一系列p-区和过渡金属的灵活性表明有希望设计合适的带隙以匹配太阳光谱，因此也是合适的光致发光材料。除了它们有前途的电子结构之外，它们还可以被定制为采用极性晶体结构，这可能导致难以捉摸的光铁性材料的设计-一种极性材料，其产生自发移位电流并减少光致载流子复合，从而增强光伏（和光催化）性能。迄今为止，这一点一直被忽视的棕钙铝石能源材料的研究。该研究项目是一个跨学科的研究项目，为学生提供了在理论和计算方面发展专业知识的机会。（密度泛函理论）和实验技术（材料合成，结构和性能测量）。博士学位将包括三个工作链：1）DFT以鉴定可能采用具有适当带隙的极性晶体结构的已知和提议的棕钙钛矿相。2）来自该第一链的结果将形成合成目标。样品将通过固态反应合成，结构表征将通过衍射和显微镜进行。3）性质测量将由合作者对有前途的光铁候选物进行。