二维Janus型铬硫化物电子和压电性质研究

摘要/Abstract

摘要： 本文主要研究了二维Janus型铬硫化物[Janus CrXY (X/Y=S, Se, Te)]的电子、压电性质。结果表明Janus CrXY是优良的半导体材料,其带隙宽度为0.27~0.83 eV,x轴方向的应变调控对带隙影响较大,而z轴方向的应变调控对带隙影响很小,说明该体系电子特性在z轴方向具有良好的稳定性。通过密度泛函微扰法对体系的压电特性进行研究,结果表明,三种材料均具有较大的面外压电系数d₃₃,特别是CrSeTe的d₃₃可达56.89 pm/V,约是常用压电材料AlN(d₃₃=5.60 pm/V)的10倍。本研究可为二维Janus CrXY在柔性智能纳米领域的实际应用提供理论支撑。

关键词: 二维材料, Janus CrXY材料, 密度泛函理论, 第一性原理, 电子特性, 压电特性

Abstract: In this paper, the electronic and piezoelectric properties of two-dimensional Janus CrXY (X/Y=S, Se,Te) systems were investigated. The results show that the Janus CrXY systems are excellent semiconductor materials and the band gap widths of Janus CrXY range from 0.27 eV to 0.83 eV. The strain regulation in the x-axis direction has a great influence on the band gap, while the strain regulation in the z-axis direction has little influence on the band gap, indicating that the electronic properties of the system have good stability in the z-axis direction. The piezoelectric properties of the system were studied by density generalized perturbation method, the results show that all three materials have large out-of-plane piezoelectric coefficients d₃₃, especially, the d₃₃ of CrSeTe reaches 56.89 pm/V, which is about ten times that of the common piezoelectric material AlN (d₃₃=5.60 pm/V). This research provides theoretical support for the practical application of two-dimensional Janus CrXY systems in the field of flexible and intelligent nanomaterials.

Key words: two-dimensional material, Janus CrXY material, density functional theory, first principle, electronic property, piezoelectric property

中图分类号:

格畅, 周国香, 秦旭晨, 王广, 阎童童, 李佳. 二维Janus型铬硫化物电子和压电性质研究[J]. 人工晶体学报, 2023, 52(4): 613-620.

GE Chang, ZHOU Guoxiang, QIN Xuchen, WANG Guang, YAN Tongtong, LI Jia. Electronic and Piezoelectric Properties of Two-Dimensional Janus Chromium Dichalcogenides[J]. Journal of Synthetic Crystals, 2023, 52(4): 613-620.

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