Unexpected Semi-Metallic BiS2 at High Pressure and High Temperature

Liu, Guangtao and Yu, Zhenhai and Liu, Hanyu and Redfern, Simon A. T. and Feng, Xiaolei and Li, Xin and Ye, Yuan and Yang, Ke and Hirao, Naohisa and Kawaguchi, Saori I. and Li, Xiaodong and Wang, Lin and Ma, Yanming (2018) Unexpected Semi-Metallic BiS2 at High Pressure and High Temperature. The Journal of Physical Chemistry Letters. ISSN 1948-7185 DOI https://doi.org/10.1021/acs.jpclett.8b02004

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Official URL: https://doi.org/10.1021/acs.jpclett.8b02004


In the last decade, the group V-VI compounds have been widely investigated due to their excellent properties and applications. It is now accepted that diverse stoichiometry can yield new compounds with unanticipated properties, uncovering potentially new physicochemical mechanisms. However, in this group, aside from the conventional A2B3-type, no other energetically stable stoichiometry has been reported yet. Here, we report that Bi2S3 is unstable and decomposes into stoichiometric BiS2 and BiS with different Bi valence states are favored upon compression. Encouragingly, we successfully synthesized the predicted BiS2 phase and thus, confirmed its existence. Our current calculations reveal that the found BiS2 phase is a semi-metal, associated with the increased concentration of nonmetallic S. The present results represent the first counterintuitive stable stoichiometry of group V-VI and provide a good example in designing and synthesizing new compounds under compression.

Item Type: Article
Uncontrolled Keywords: 2018AREP; IA73
Subjects: 03 - Mineral Sciences
Divisions: 03 - Mineral Sciences
08 - Green Open Access
Journal or Publication Title: The Journal of Physical Chemistry Letters
Identification Number: https://doi.org/10.1021/acs.jpclett.8b02004
Depositing User: Sarah Humbert
Date Deposited: 03 Sep 2018 11:08
Last Modified: 12 Sep 2019 09:41
URI: http://eprints.esc.cam.ac.uk/id/eprint/4318

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