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Strain and electric field tunable electronic structure of buckled bismuthene

机译：弯曲Biscuthene的应变和电场可调电子结构

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摘要

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.
机译：基于第一原理函数理论计算，我们系统性地研究了二维屈曲单层铋（B-铋）的性质。 PBE + SOC方法主要讨论结构，稳定性和电子特性，并且使用混合功能HSE06方法来进一步修改带隙。确定优化的B-Biscuthene在间接带隙中动态地和热稳定。特别是，在价带最大（VBM）状态下存在奇形的Rashba旋转分裂。有趣的是，可以通过层内曲调有效地调节RASHBA能量。通过施加层的双轴菌株，可以发现B-Biscuthene具有间接直接的带隙和半导体 - 半型转变。此外，我们还研究了双层B-Biscuthene的电子结构，其敏感地依赖于层间距离。我们证明电场（E场）导致靠近单一B-Biscuthene的VBM附近的Rashba型分裂。更重要的是，当同时施加菌株和电场时，存在协同效应。 E场诱导带分裂特征可以通过应变强度进行修改。因此，该研究表明B-Biscuthene可以是电子和旋转式装置中的潜在材料。

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  • 来源
    《RSC Advances》 |2017年第63期|共10页
  • 作者

    Liu Ming-Yang; Huang Yang; Chen Qing-Yuan; Li Ze-Yu; Cao Chao; He Yao;

  • 作者单位

    Yunnan Univ Dept Phys Kunming 650091 Yunnan Peoples R China;

    Yunnan Univ Dept Phys Kunming 650091 Yunnan Peoples R China;

    Yunnan Univ Dept Phys Kunming 650091 Yunnan Peoples R China;

    Yunnan Univ Dept Phys Kunming 650091 Yunnan Peoples R China;

    Hangzhou Normal Univ Dept Phys Hangzhou 310036 Zhejiang Peoples R China;

    Yunnan Univ Dept Phys Kunming 650091 Yunnan Peoples R China;

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  • 原文格式 PDF
  • 正文语种 eng
  • 中图分类 化学;
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