Structural and electronic properties of layered arsenic and antimony arsenide

Kou, Liangzhi, Ma, Yandong, Tan, Xin, Frauenheim, Thomas, Du, Aijun, & Smith, Sean (2015) Structural and electronic properties of layered arsenic and antimony arsenide. The Journal of Physical Chemistry C, 119(12), pp. 6918-6922.

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Layered materials exhibit intriguing electronic characteristics and the search for new types of two-dimensional (2D) structures is of importance for future device fabrication. Using state-of-art first principle calculations, we identify and characterize the structural and electronic properties of two 2D layered arsenic materials, namely, arsenic and its alloy AsSb. The stable 2D structural configuration of arsenic is confirmed to be the low-buckled two-dimensional hexagonal structure by phonon and binding energy calculations. The monolayer exhibits indirect semiconducting properties with gap around 1.5 eV (corrected to 2.2 eV by hybrid function), which can be modulated into a direct semiconductor within a small amount of tensile strain. These semiconducting properties are preserved when cutting into 1D nanoribbons, but the band gap is edge dependent. It is interesting to find that an indirect to direct gap transition can be achieved under strain modulation of the armchair ribbon. Essentially the same phenomena can be found in layered AsSb, except a weak Rashba induced band splitting is present in AsSb due to the nonsymmetric structure and spin orbit coupling. When an additional layer is added on the top, a semiconductor–metal transition will occur. The findings here broaden the family of 2D materials beyond graphene and transition metal dichalcogenides and provide useful information for experimental fabrication of new layered materials with possible application in optoelectronics.

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25 citations in Web of Science®

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ID Code: 83067
Item Type: Journal Article
Refereed: Yes
DOI: 10.1021/acs.jpcc.5b02096
ISSN: 1932-7455
Divisions: Current > Schools > School of Chemistry, Physics & Mechanical Engineering
Current > QUT Faculties and Divisions > Science & Engineering Faculty
  • ATN-DAAD/14-15
Copyright Owner: Copyright 2015 American Chemical Society
Copyright Statement: This document is the Accepted Manuscript version of a Published Work that appeared in final form in The Journal of Physical Chemistry C, copyright © American Chemical Society after peer review and technical editing by the publisher. To access the final edited and published work see
Deposited On: 02 Apr 2015 00:46
Last Modified: 02 Apr 2016 00:12

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