npj Computational Materials 2018-03-22

Bismuth and antimony-based oxyhalides and chalcohalides as potential optoelectronic materials

Zhao Ran, Xinjiang Wang, Yuwei Li, Dongwen Yang, Xin-Gang Zhao, Koushik Biswas, David J. Singh, Lijun Zhang

Index: 10.1038/s41524-018-0071-1

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Abstract

In the last decade the ns2 cations (e.g., Pb2+ and Sn2+)-based halides have emerged as one of the most exciting new classes of optoelectronic materials, as exemplified by for instance hybrid perovskite solar absorbers. These materials not only exhibit unprecedented performance in some cases, but they also appear to break new ground with their unexpected properties, such as extreme tolerance to defects. However, because of the relatively recent emergence of this class of materials, there remain many yet to be fully explored compounds. Here, we assess a series of bismuth/antimony oxyhalides and chalcohalides using consistent first principles methods to ascertain their properties and obtain trends. Based on these calculations, we identify a subset consisting of three types of compounds that may be promising as solar absorbers, transparent conductors, and radiation detectors. Their electronic structure, connection to the crystal geometry, and impact on band-edge dispersion and carrier effective mass are discussed.