Computational modelling of energy materials

能源材料的计算模型

• 批准号: 2274167
• 金额: --
• 依托单位: University of York
• 依托单位国家: 英国
• 项目类别: Studentship
• 财政年份: 2019
• 资助国家: 英国
• 起止时间: 2019 至 无数据
• 项目状态: 已结题
• 来源: https://gtr.ukri.org/projects?ref=studentship-2274167
• 关键词: Computational; modelling; energy; materials

The development of advanced materials for applications in rechargeable batteries, supercapacitors, solar cells and photocatalysts is the key to accelerating the uptake of renewable energy technologies. First principles methods that predict the structure and properties of materials using quantum mechanics are playing an increasingly important role in materials discovery and optimisation in this field. However, real materials are not perfect. They are often structured at the nanoscale and contain a range of extended defects (such as grain boundaries) which affect performance. This project aims to develop and apply theoretical approaches mainly based on density functional theory (DFT) to model the structural, thermodynamic and electronic properties of extended defects in a range of polycrystalline energy materials in order to understand their impact on performance and guide the optimisation of materials.The initial stage of the project (year 1) will focus on understanding the role of grain boundaries in barium titanate (BTO) thin films with relevance to multilayer supercapacitors which find application for efficient on-chip energy storage for mobile electronics and personal computers. In particular, the structure and electronic properties of grain boundary (GB) defects in BTO [specifically (111) and (310) GBs] will be investigated using DFT and the gamma surface method as described in previous work in the group [e.g. K. P. McKenna, ACS Energy Letters 3, 2663 (2018)]. The modulation of electronic properties due to the presence of GB defects as well as associated segregation of intrinsic point defect such as vacancies will be studied. The project will also investigate the role that ferroelectric polarisation plays on GB properties. There will be close interaction with experimental collaborators to test predictions and validate results. The groups of M. Nafria (University of Barcelona) and G. Bersuker (Aerospace Corp., USA) will provide experimental conductive AFM mapping on polycrystalline BTO films to compare to the theoretical predictions.In years 2 and 3 the student will build on the experience, methods and skills developed in year 1 to model grain boundaries in other energy materials, again with close interaction with experimental collaborators to test predictions and validate results. We plan to study the effect of grain boundaries on recombination in next generation solar absorber materials (Sb2Se3 and related materials) in collaboration with K. Durose, Jon Major and Tim Veal (University of Liverpool) and the role of grain boundaries in limiting mobility in fluorine doped tin oxide, a widely used transparent conductor for photovoltaics applications. We will retain some flexibility in the project to tackle emerging materials of topical interest particularly where there new experimental data becomes available that could be better understood by modelling extended defects.

开发用于可充电电池、超级电容器、太阳能电池和光催化剂的先进材料是加速可再生能源技术应用的关键。利用量子力学预测材料结构和性能的第一原理方法在该领域的材料发现和优化中发挥着越来越重要的作用。然而，真正的材料并不完美。它们通常具有纳米级结构，并包含一系列影响性能的扩展缺陷（例如晶界）。该项目旨在开发和应用主要基于密度泛函理论（DFT）的理论方法，对一系列多晶能源材料中扩展缺陷的结构、热力学和电子特性进行建模，以了解它们对性能的影响并指导材料的优化。该项目的初始阶段（第一年）将重点了解钛酸钡（BTO）薄膜中晶界与多层相关的作用 超级电容器可用于移动电子设备和个人电脑的高效片上能量存储。特别是，BTO [特别是 (111) 和 (310) GB] 中晶界 (GB) 缺陷的结构和电子特性将使用 DFT 和伽玛表面方法进行研究，如该小组之前的工作中所述 [例如K. P. McKenna，ACS 能源快报 3, 2663 (2018)]。将研究由于晶界缺陷的存在以及空位等本征点缺陷的相关偏析而导致的电子特性的调制。该项目还将研究铁电极化对 GB 特性的影响。将与实验合作者进行密切互动，以测试预测并验证结果。 M. Nafria（巴塞罗那大学）和 G. Bersuker（美国航空航天公司）小组将提供多晶 BTO 薄膜上的实验导电 AFM 测绘，以与理论预测进行比较。在第二年和第三年，学生将在第一年开发的经验、方法和技能的基础上，对其他能源材料的晶界进行建模，再次与实验合作者密切互动，以测试预测并验证结果。我们计划与 K. Durose、Jon Major 和 Tim Veal（利物浦大学）合作，研究晶界对下一代太阳能吸收材料（Sb2Se3 及相关材料）复合的影响，以及晶界在限制氟掺杂氧化锡（一种广泛用于光伏应用的透明导体）迁移率中的作用。我们将在项目中保留一定的灵活性，以解决热门的新兴材料，特别是当有新的实验数据可用时，可以通过对扩展缺陷进行建模来更好地理解这些数据。