Issue 63, 2017, Issue in Progress

Strain and electric field tunable electronic structure of buckled bismuthene

Abstract

Based on first-principles density functional theory calculations, we systemically study the properties of two-dimensional buckled single-layer bismuth (b-bismuthene). The structure, stability, and electronic properties are mainly discussed by PBE + SOC method and the hybrid functional HSE06 method is used to further revise the band gap. The optimized b-bismuthene is determined to be dynamically and thermally stable with an indirect band gap. In particular, there is a peculiar Rashba spin-splitting emerging in the valence band maximum (VBM) states. Interestingly, the Rashba energy could be effectively modulated by in-layer biaxial strain. By applying in-layer biaxial strain, one can find that b-bismuthene has indirect–direct band gap and semiconductor–semimetal transitions. Moreover, we also study the electronic structure of bilayer b-bismuthene that is sensitively dependent on the interlayer distance. We demonstrate that the electric field (E-field) leads to a breaking of the Rashba-type splitting near the VBM of single b-bismuthene. More importantly, there is a synergistic effect when both strain and electric field are applied at the same time. The E-field induced band splitting character could be modified by the strain strength. Thus, this study indicates that b-bismuthene may be a potential material in both electronic and spintronic devices.

Graphical abstract: Strain and electric field tunable electronic structure of buckled bismuthene

Supplementary files

Article information

Article type
Paper
Submitted
23 May 2017
Accepted
07 Aug 2017
First published
14 Aug 2017
This article is Open Access
Creative Commons BY license

RSC Adv., 2017,7, 39546-39555

Strain and electric field tunable electronic structure of buckled bismuthene

M. Liu, Y. Huang, Q. Chen, Z. Li, C. Cao and Y. He, RSC Adv., 2017, 7, 39546 DOI: 10.1039/C7RA05787C

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