Chong Chen, Liu Hongxia, Wang Shulong, Yang Kun
School of Microelectronics, Xidian University, Xi'an 710071, China.
Nanomaterials (Basel). 2021 Nov 19;11(11):3127. doi: 10.3390/nano11113127.
By adopting the first-principles plane wave pseudopotential method based on density functional theory, the electronic structure properties of single-layer MoS (molybdenum disulfide) crystals under biaxial strain are studied. The calculation results in this paper show that when a small strain is applied to a single-layer MoS, its band structure changes from a direct band gap to an indirect band gap. As the strain increases, the energy band still maintains the characteristics of the indirect band gap, and the band gap shows a linear downward trend. Through further analysis of the density of states, sub-orbital density of states, thermodynamic parameters and Raman spectroscopy, it revealed the variation of single-layer MoS with strain. This provides a theoretical basis for realizing the strain regulation of MoS.
采用基于密度泛函理论的第一性原理平面波赝势方法，研究了双层应变下单层二硫化钼（MoS）晶体的电子结构特性。本文的计算结果表明，当对单层MoS施加小应变时，其能带结构从直接带隙变为间接带隙。随着应变增加，能带仍保持间接带隙的特性，且带隙呈线性下降趋势。通过进一步分析态密度、子轨道态密度、热力学参数和拉曼光谱揭示了单层MoS随应变的变化情况。这为实现MoS的应变调控提供了理论依据。
