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Design rules for defect-tolerant photovoltaics

容错光伏发电的设计规则

基本信息

批准号：
EP/T033231/1
负责人：
Alexander Ganose
金额：
$ 48.24万
依托单位：
Imperial College London
依托单位国家：
英国
项目类别：
Fellowship
财政年份：
2021
资助国家：
英国
起止时间：
2021 至无数据
项目状态：
未结题

来源：
https://gtr.ukri.org/projects?ref=EP%2FT033231%2F1
关键词：
Design rules defect tolerant photovoltaics

项目摘要

There is increasing demand for renewable energy, as highlighted by the UK government's aim of reducing carbon emissions by 80% before 2050. Solar power is the most promising renewable technology due to the enormous amount of energy the sun can provide. Most commercially available solar panels - based on crystalline silicon - are relatively efficient but expensive to manufacture. Accordingly, there is significant interest in alternative photovoltaic absorbers that are just as efficient but have lower materials and processing costs. One route to finding novel solar absorbers is using quantum-mechanical computations. Indeed, many of the properties that determine photovoltaic performance - such as the strength of visible light absorption - can be calculated relatively easily. Many studies have taken advantage of this by searching for new solar absorbers based solely on electronic and optical properties. Unfortunately, this approach generally gives rise to many false positives where materials are predicted as efficient but perform poorly in practice. These shortcomings often result when the behaviour of crystal imperfections is not considered. These imperfections, called point-defects, play a crucial role in photovoltaic devices by limiting the maximum obtainable voltage and current. However, predicting the effects of defects on photovoltaic performance has so far proved tricky and has only been achieved for a select few systems.By gaining an understanding of the fundamental factors that control defect formation we can design new materials that are resistant to their effects. Materials in which defects do not significantly affect photovoltaic performance are called "defect tolerant". Due to the difficulty of calculating the impact of defects, the structural and chemical properties that give rise to defect tolerance are not well understood. However, recent advances in computational workflow software means it is now possible to automate the calculation of complex properties. This project will develop an automatic computational workflow to determine whether a material is defect tolerant. By applying the workflow to many hundreds of materials and analysing the trends, we can extract the structure-property relationships that give rise to defect tolerance. We can also use this information to develop machine learning models for predicting the impact of defects without needing to perform any calculations. As many other applications also rely on the formation of point-defects - such as thermoelectrics and quantum computers - our calculated data will be of broad interest to the scientific community. We will therefore make the results available as an online database of computed defect properties.An advanced understanding of the factors that govern defect tolerance will enable the rational design of the next generation of photovoltaic materials. Photovoltaics with reduced cost will facilitate the adoption of solar power and pave the way for a revolution in clean energy.

对可再生能源的需求不断增加，英国政府的目标是在2050年之前将碳排放量减少80%。由于太阳能可以提供巨大的能量，太阳能发电是最有前途的可再生技术。大多数商用的太阳能电池板--以晶硅为基础--相对高效，但制造成本较高。因此，人们对同样高效但材料和加工成本较低的替代光伏吸收材料产生了极大的兴趣。寻找新型太阳能吸收体的一条途径是使用量子力学计算。事实上，决定光伏性能的许多特性--例如可见光吸收的强度--可以相对容易地计算出来。许多研究已经利用了这一点，寻找完全基于电子和光学特性的新的太阳能吸收器。不幸的是，这种方法通常会导致许多误报，其中材料被预测为有效的，但在实践中表现很差。当不考虑晶体缺陷的行为时，通常会产生这些缺陷。这些缺陷被称为点缺陷，通过限制可获得的最大电压和电流，在光伏器件中起着至关重要的作用。然而，到目前为止，预测缺陷对光伏性能的影响被证明是棘手的，而且只在选定的几个系统中实现。通过了解控制缺陷形成的基本因素，我们可以设计出抗缺陷影响的新材料。缺陷不会显著影响光伏性能的材料被称为“缺陷容限”。由于很难计算缺陷的影响，导致缺陷容限的结构和化学性质还没有得到很好的了解。然而，计算工作流软件的最新进展意味着现在可以自动计算复杂的属性。该项目将开发一个自动计算工作流程，以确定材料是否具有缺陷容许性。通过将工作流程应用于数百种材料并分析趋势，我们可以提取导致缺陷公差的结构-性能关系。我们还可以使用这些信息来开发机器学习模型，以预测缺陷的影响，而不需要执行任何计算。由于许多其他应用也依赖于点缺陷的形成--如热电学和量子计算机--我们的计算数据将引起科学界的广泛兴趣。因此，我们将把结果作为计算缺陷属性的在线数据库提供。对控制缺陷容限的因素的深入了解将使下一代光伏材料的合理设计成为可能。成本更低的光伏发电将促进太阳能的采用，并为清洁能源革命铺平道路。