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

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

doi:10.1038/s41524-018-0071-1

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

Journal Article · Thu Mar 22 00:00:00 EDT 2018 · npj Computational Materials

DOI:https://doi.org/10.1038/s41524-018-0071-1· OSTI ID:1430647

Ran, Zhao ^[1]; Wang, Xinjiang ^[1]; Li, Yuwei ^[2]; Yang, Dongwen ^[1]; Zhao, Xin-Gang ^[1];

^[3];

^[2];

^[1]

Jilin Univ., Changchun (China). Key Laboratory of Automobile Materials of MOE, State Key Laboratory of Superhard Materials, and College of Materials Science
Univ. of Missouri, Columbia, MO (United States). Department of Physics and Astronomy
Arkansas State University, Jonesboro, AR (United States)

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.

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Research Organization:: Univ. of Missouri, Columbia, MO (United States); Energy Frontier Research Centers (EFRC) (United States). Solid-State Solar-Thermal Energy Conversion Center (S3TEC)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES)

Grant/Contract Number:: SC0001299

OSTI ID:: 1430647

Journal Information:: npj Computational Materials, Vol. 4, Issue 1; ISSN 2057-3960

Publisher:: Nature Publishing GroupCopyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 66 works

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