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Band Structure, Band Offsets, and Intrinsic Defect Properties of Few-Layer Arsenic and Antimony

Yuanshuang Liu, Ting Wang, John Robertson, Jianbin Luo, Yuzheng Guo Orcid Logo, Dameng Liu

The Journal of Physical Chemistry C, Volume: 124, Issue: 13, Pages: 7441 - 7448

Swansea University Author: Yuzheng Guo Orcid Logo

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DOI (Published version): 10.1021/acs.jpcc.9b11364

Abstract

We present a detailed first-principle study of few-layer arsenic and antimony electronic structures. The band structures of 2D arsenic and antimony are calculated by a hybrid functional with the spin–orbital coupling. The results show that the band gaps of arsenene (monolayer arsenic) and antimonene...

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Published in: The Journal of Physical Chemistry C
ISSN: 1932-7447 1932-7455
Published: American Chemical Society (ACS) 2020
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URI: https://cronfa.swan.ac.uk/Record/cronfa54161
Abstract: We present a detailed first-principle study of few-layer arsenic and antimony electronic structures. The band structures of 2D arsenic and antimony are calculated by a hybrid functional with the spin–orbital coupling. The results show that the band gaps of arsenene (monolayer arsenic) and antimonene (monolayer antimony) are 1.93 and 1.52 eV, respectively. It is observed that the band gaps narrow in trilayer arsenic and bilayer antimony. The band alignment with HfO2 and other 2D materials is calculated to show that HfO2 is a good candidate as a gate oxide in field effect transistors. It is found that point defects such as a single vacancy or adatom will introduce several defect states in arsenene in the middle of the band gap. Meanwhile, the defect formation energy becomes negative when the Fermi level is close to the band edges. By comparison, the defect formation energy in antimonene is always positive so that the Fermi level pinning should be suppressed in contact with the reactive metal.
Keywords: Antimony; Arsenic; Defects; Defects in solids; Electrical conductivity
College: Faculty of Science and Engineering
Funders: D.L. acknowledges financial support from the National Science Foundation of China (Grants 51527901, 51575298, and 11890672). T.W. acknowledges the support of the National Science Foundation of China (Grant 51705284). We acknowledge the support from Supercomputing Wales.
Issue: 13
Start Page: 7441
End Page: 7448

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