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First-principles study of defect control in thin-film solar cell materials

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Abstract

A solar cell is a photovoltaic device that converts solar radiation energy to electrical energy, which plays a leading role in alleviating global energy shortages and decreasing air pollution levels typical of conventional fossil fuels. To render solar cells more efficient, high visible-light absorption rates and excellent carrier transport properties are required to generate high carrier levels and high output voltage. Hence, the core material, i.e., the absorption layer, should have an appropriate direct band gap and be effectively doped by both p- and n-types with minimal carrier traps and recombination centers. Consequently, defect properties of absorbers are critical in determining solar cell efficiency. In this work, we review recent first-principles studies of defect properties and engineering in four representative thin-film solar cells, namely CdTe, Cu(In,Ga)Se2, Cu2ZnSnS4, and halide perovskites. The focal points include basic electronic and defect properties, existing problems, and possible solutions in engineering defect properties of those materials to optimize solar cell efficiency.

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Authors and Affiliations

  1. State Key Laboratory of Superlattices and Microstructures, Institute of Semiconductors, Chinese Academy of Sciences, Beijing, 100083, China

    Hui-Xiong Deng & RuYue Cao

  2. Center of Materials Science and Optoelectronics Engineering, University of Chinese Academy of Sciences, Beijing, 100049, China

    Hui-Xiong Deng & RuYue Cao

  3. Beijing Computational Science Research Center, Beijing, 100193, China

    Su-Huai Wei

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Deng, HX., Cao, R. & Wei, SH. First-principles study of defect control in thin-film solar cell materials. Sci. China Phys. Mech. Astron. 64, 237301 (2021). https://doi.org/10.1007/s11433-020-1634-4

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