SOLAR: Of Randomness and Disorder: A New Paradigm for Solar Materials Simulation

该项目需要开发和应用变革性工具，用于光伏(PV)应用中不完美和非晶态材料的设计和建模。特别是，这项工作将专注于随机矩阵理论(RMT)和电子结构理论之间的基本联系，使用产生的链接来利用无序光伏材料的大规模模拟。具体地说，由于人们最终最感兴趣的是本征值的分布，自然会出现一个问题，即是否可以直接从结构系综来计算这些分布。令人惊讶的是，在许多情况下，RMT允许从表面上随机分布的矩阵计算通用特征值分布，而不需要实际做任何矩阵代数。这项工作将围绕四个具体目标组织：1)构建可用于测试RMT预测的非晶硅和有机体异质结PV的大型数据集；2)在PV的背景下探索RMT模型的范围，突破这项技术的基本极限；3)使用RMT来约束扩展系统的简化模型，侧重于快速接近RMT渐近预测的变量；4)利用DFT和RMT来描述非晶族IV、III/V和II/VI半导体。21世纪的重大科学挑战之一是开发一种能够以合理的成本将太阳能大规模转化为电能的技术。为此提出的大多数发展都严重依赖于含有缺陷的材料或内在无序的材料作为活性元素。这些材料的制造成本较低，但通常能源效率也较低，这抵消了它们在太阳能市场上的价值。这项工作将开发数学和计算工具，以加深对新太阳能技术的理解，并加速设计更好的转换设备。该项目将有助于减少我们国家的碳足迹，并最大限度地减少我们对外国化石燃料来源的依赖。这项工作还将带来新的高性能计算工具来解决太阳能问题。最后，通过对学生和博士后的培训，该项目将帮助培养下一代科学家和工程师，准备好解决与社会相关的问题。

This project entails the development and application of transformative tools for the design and modeling of imperfect and amorphous materials for photovoltaic (PV) applications. In particular, the work will focus on the fundamental connections between random matrix theory (RMT) and electronic structure theory, using the resulting links to leverage large scale simulations of disordered PV materials. Specifically, since one is in the end most interested in the distribution of eigenvalues, the question naturally arises if it is possible to calculate these distributions directly from the ensemble of structures. Surprisingly, in many cases, RMT allows the calculation of universal eigenvalue distributions from an apparently random distribution of matrices, without ever actually doing any matrix algebra. The work will be organized around four specific aims: 1) The construction of large data sets on amorphous silicon and organic bulk heterojunction PV that can be used to test the predictions of RMT; 2) Exploring the range of RMT models in the context of PV, pushing the fundamental limits of this technique; 3) Using RMT to constrain reduced models of extended systems, focusing on variables that rapidly approach the asymptotic predictions of RMT; 4) Leveraging DFT and RMT to describe amorphous group IV, III/V and II/VI semiconductors. One of the grand scientific challenges of the 21st century is the development of a technology that can convert sunlight to electricity on a large scale at reasonable cost. Most of the proposed developments toward this end rely heavily on materials containing defects or inherently disordered materials as the active element. These materials have lower manufacturing costs, but typically also lower energy efficiency, which offsets their value in the solar marketplace. This work will develop mathematical and computational tools that will yield a deeper understanding of new solar technologies and accelerate the design of better conversion devices. The project will contribute to reducing our national carbon footprint and minimizing our dependence on foreign sources of fossil fuels. The work will also bring novel high-performance computing tools to bear on solar energy problems. Finally, through the training of students and postdocs, the project will help foster the next generation of scientists and engineers, ready to address problems relevant to society.