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

作者：Hui-Xiong Deng,RuYue Cao,Su-Huai Wei

摘要：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.

发文机构：State Key Laboratory of Superlattices and Microstructures Center of Materials Science and Optoelectronics Engineering Beijing Computational Science Research Center

关键词：first-principlesstudythin-filmsolarcellsdefectengineeringenergyconversionefficiency

分类号： F41[经济管理—产业经济]