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

Abstract

In the last decade the ns 2 cations (e.g., Pb 2+ and Sn 2+)-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.

Authors:
 [1];  [1];  [2];  [1];  [1]; ORCiD logo [3]; ORCiD logo [2]; ORCiD logo [1]
  1. Jilin Univ., Changchun (China). Key Laboratory of Automobile Materials of MOE, State Key Laboratory of Superhard Materials, and College of Materials Science
  2. Univ. of Missouri, Columbia, MO (United States). Department of Physics and Astronomy
  3. Arkansas State University, Jonesboro, AR (United States)
Publication Date:
Research Org.:
Univ. of Missouri, Columbia, MO (United States)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
OSTI Identifier:
1430647
Grant/Contract Number:
SC0001299
Resource Type:
Journal Article: Accepted Manuscript
Journal Name:
npj Computational Materials
Additional Journal Information:
Journal Volume: 4; Journal Issue: 1; Journal ID: ISSN 2057-3960
Publisher:
Nature Publishing Group
Country of Publication:
United States
Language:
English
Subject:
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY; 36 MATERIALS SCIENCE; Oxyhalides

Citation Formats

Ran, Zhao, Wang, Xinjiang, Li, Yuwei, Yang, Dongwen, Zhao, Xin-Gang, Biswas, Koushik, Singh, David J., and Zhang, Lijun. Bismuth and antimony-based oxyhalides and chalcohalides as potential optoelectronic materials. United States: N. p., 2018. Web. doi:10.1038/s41524-018-0071-1.
Ran, Zhao, Wang, Xinjiang, Li, Yuwei, Yang, Dongwen, Zhao, Xin-Gang, Biswas, Koushik, Singh, David J., & Zhang, Lijun. Bismuth and antimony-based oxyhalides and chalcohalides as potential optoelectronic materials. United States. doi:10.1038/s41524-018-0071-1.
Ran, Zhao, Wang, Xinjiang, Li, Yuwei, Yang, Dongwen, Zhao, Xin-Gang, Biswas, Koushik, Singh, David J., and Zhang, Lijun. Thu . "Bismuth and antimony-based oxyhalides and chalcohalides as potential optoelectronic materials". United States. doi:10.1038/s41524-018-0071-1. https://www.osti.gov/servlets/purl/1430647.
@article{osti_1430647,
title = {Bismuth and antimony-based oxyhalides and chalcohalides as potential optoelectronic materials},
author = {Ran, Zhao and Wang, Xinjiang and Li, Yuwei and Yang, Dongwen and Zhao, Xin-Gang and Biswas, Koushik and Singh, David J. and Zhang, Lijun},
abstractNote = {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.},
doi = {10.1038/s41524-018-0071-1},
journal = {npj Computational Materials},
number = 1,
volume = 4,
place = {United States},
year = {Thu Mar 22 00:00:00 EDT 2018},
month = {Thu Mar 22 00:00:00 EDT 2018}
}

Journal Article:
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