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王智敏, 周刚, 赵维乐, 等. 外加电场与应变下单层BiSbTe3纳米膜电子结构的第一性原理计算J. 桂林电子科技大学学报, 2025, 45(4): 392-398. DOI: 10.16725/j.1673-808X.2023131
引用本文: 王智敏, 周刚, 赵维乐, 等. 外加电场与应变下单层BiSbTe3纳米膜电子结构的第一性原理计算J. 桂林电子科技大学学报, 2025, 45(4): 392-398. DOI: 10.16725/j.1673-808X.2023131
WANG Zhimin, ZHOU Gang, ZHAO Weile, et al. First-principles calculations of the electronic structure of monolayer BiSbTe3 under external electric field and strainJ. Journal of Guilin University of Electronic Technology, 2025, 45(4): 392-398. DOI: 10.16725/j.1673-808X.2023131
Citation: WANG Zhimin, ZHOU Gang, ZHAO Weile, et al. First-principles calculations of the electronic structure of monolayer BiSbTe3 under external electric field and strainJ. Journal of Guilin University of Electronic Technology, 2025, 45(4): 392-398. DOI: 10.16725/j.1673-808X.2023131

外加电场与应变下单层BiSbTe3纳米膜电子结构的第一性原理计算

First-principles calculations of the electronic structure of monolayer BiSbTe3 under external electric field and strain

  • 摘要: 基于密度泛函理论,系统地研究了外加电场与应变对单层BiSbTe3纳米膜电子结构的影响。研究结果表明,随着电场从−0.4 V/Å增加到0.4 V/Å,单层BiSbTe3纳米膜的能带结构和带隙几乎不随外电场变化,这是由于屏蔽效应的缘故。随着双轴应变从−6%到6%,单层BiSbTe3纳米膜的带隙逐渐减小,费米能级附近的导带变得陡峭且价带变得平坦,压缩应变能达到与之相反的效果。本研究可为外加电场与应变调控二维热电材料电子结构与热电性能提供理论参考。

     

    Abstract: Based on density functional theory, the effects of the electronic structure of monolayer BiSbTe3 under external electric field and strain have been systematically studied. As the electric field increases from −0.4 V/Å to 0.4 V/Å, the band structure and band gap of monolayer BiSbTe3 nanofilm remained almost unchanged under the external electric field, which is attributed to the shielding effect. As the biaxial strain increases from −6% to 6%, the band gap of monolayer BiSbTe3 nanofilm gradually decreases. Near the Fermi level, the conduction band becomes flatter. In contrast, compressive strain induces the opposite changes. This study can provide a theoretical reference for regulating the electronic structure and thermoelectric properties of two-dimensional thermoelectric materials by external electric field and strain.

     

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