Semiconductor nanocrystals for solar cells: Tuning shape, size and interface effects

该项目将建立在当代物理科学的主要挑战之一的基础上，即在太阳能电池中将太阳光高效地转化为电能。通过结合英国和中国两个领先的材料模拟小组的经验，我们将提供对光影响下发生在技术上重要的半导体材料，特别是II-VI硫化物半导体中的过程的原子理解。我们的方法将是利用我们在对纳米结构和有缺陷的晶体系统的电子性质进行建模方面的互补专业知识，我们将应用于使用无机纳米颗粒吸收光的新型太阳能电池架构-这是EPSRC声明的研究重点的核心领域，是跨学科科学的一个高度热门的领域。该项目的主要重点是与实验分析和光伏器件物理相关的真实材料的长尺度模拟：弥合理论和实验之间的差距，以及英国和中国之间的地理鸿沟。项目合作伙伴是来自中国科学院北京半导体研究所的李静波教授和夏建白教授，他们是半导体量子点模拟方面的两位世界领先的专家。我们将一起讨论发生在一类新的纳米结构太阳能电池中的基本物理过程，其中纳米结构材料引入的新电子态可以促进位于传统体相异质结太阳能电池范围之外的太阳光光子的利用。除了提供描述这些系统所需的方法上的进步外，我们还将探讨最佳材料组合，以提高未来太阳能电池器件的光电转换效率。该项目将利用两个机构现有的高性能计算基础设施，所有成果将直接用于两个东道国正在进行的实验工作。该项目的成功成果有望在一个关键且高度相关的物理科学领域产生重大的普遍影响，并将在太阳能电池和计算材料科学领域建立英国和中国之间强大的材料模拟合作关系。

This project will be built on one of the major challenges in contemporary physical sciences, that is the efficient conversion of the Sun's light into electricity in solar cells. By combining the experiences of two leading material simulation groups in the UK and China, we will provide an atomistic understanding of the processes that occur under the influence of light in technologically important semiconducting materials, especially the II-VI chalcogenide semiconductors. Our approach will be to exploit our complementary expertise in modelling the electronic properties of nanostructured and defective crystalline systems, which we will apply to novel solar cell architectures using inorganic nanoparticles to absorb light - a highly topical area of interdisciplinary sciences at the heart of the stated research priorities of EPSRC. The primary focus of this project is on the simulation of real materials at length scales relevant to experimental analysis and photovoltaic device physics: bridging the gap between theory and experiment as well as the geographical divide between the UK and China. The project partners are Prof. Jingbo Li and Prof. Jian-Bai Xia from the Institute of Semiconductors, Chinese Academy of Sciences in Beijing, who are two world-leading experts in the simulation of semiconductor quantum dots. Together, we will address the fundamental physical processes occurring in a new class of nanostructure solar cells, where new electronic states introduced by the nanostructured materials can facilitate the utilisation of photons of sunlight that lie outside the range of traditional bulk heterojunction solar cells. In addition to providing the methodological advances required to describe these systems, we will address the optimal material combinations to enhance light to electricity conversion efficiencies in future solar cell devices. This project will utilise existing high performance computing infrastructures at both institutions, and all results will be directed into ongoing experimental work in both host countries. The successful outcome of the project promises substantial general impact in a key and highly relevant area of physical sciences, and the establishment of a strong material simulation collaboration between the UK and China in the fields of solar cells and computational materials science.