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

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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.