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赵维乐, 周刚, 王智敏, 等. 双轴应变与外加电场下单层Sb2Te2Se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): 399-404. DOI: 10.16725/j.1673-808X.2023130
引用本文: 赵维乐, 周刚, 王智敏, 等. 双轴应变与外加电场下单层Sb2Te2Se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): 399-404. DOI: 10.16725/j.1673-808X.2023130
ZHAO Weile, ZHOU Gang, WANG Zhimin, et al. First-principles calculations of the electronic structure of monolayer Sb2Te2Se under strain and external electric fieldJ. Journal of Guilin University of Electronic Technology, 2025, 45(4): 399-404. DOI: 10.16725/j.1673-808X.2023130
Citation: ZHAO Weile, ZHOU Gang, WANG Zhimin, et al. First-principles calculations of the electronic structure of monolayer Sb2Te2Se under strain and external electric fieldJ. Journal of Guilin University of Electronic Technology, 2025, 45(4): 399-404. DOI: 10.16725/j.1673-808X.2023130

双轴应变与外加电场下单层Sb2Te2Se纳米膜电子结构的第一性原理计算

First-principles calculations of the electronic structure of monolayer Sb2Te2Se under strain and external electric field

  • 摘要: 基于密度泛函理论,系统地研究了双轴应变与外加电场对单层Sb2Te2Se纳米膜电子结构的影响。研究结果表明,拉伸应变使单层Sb2Te2Se纳米膜费米能级附近的导带变得陡峭且价带变得平坦,同时带隙会减小,压缩应变能达到相反的效果。拉伸应变增强费米能级附近的态密度,态密度的增强会提高单层Sb2Te2Se纳米膜的热电性能。电场强度在0.1 ~ 0.3 V/Å范围内,费米能级附近的导带和价带在外电场下变化较小,且带隙几乎不随外电场变化,这主要是由于屏蔽效应的缘故。

     

    Abstract: Based on density functional theory, the effects of applied electric field and biaxial strain on the electronic structure of monolayer Sb2Te2Se were systematically studied. The results show that the tensile strain can make the conduction band near the Fermi level steeper and the valence band flatter. The tensile strain can reduce the band gap value of monolayer Sb2Te2Se. The effect of compressive strain is opposite to that of tensile strain. The biaxal tensile strain can enhance the density of states(DOS). The increase in state density will improve the thermoelectric performance of monolayer Sb2Te2Se. When the electric field strength is in the range of 0.1-0.3 V/Å, the conduction band and the valence band near the Fermi level are insensitive to the external electric field, and the band gap hardly changes with the external electric field, which is mainly due to the shielding effect.

     

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