Authors
Zhao Ran, Xinjiang Wang, Yuwei Li, Dongwen Yang, Xin-Gang Zhao, Koushik Biswas, David J Singh, Lijun Zhang
Publication date
2018/3/22
Journal
npj Computational Materials
Volume
4
Issue
1
Pages
14
Publisher
Nature Publishing Group UK
Description
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 …
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