应变对单层二硫化钼能带影响的第一性原理研究

摘要

We study the electronic properties of single-layer MoS2 with biaxial tensile strain by using an ab initio method of plane wave potential technique based on the density function theory. Our results show that a smalL tensile strain (0.5%) will result in the transition from direct to indirect gap for ingle-layer MoS2. With the increase of strain, the feature of the indirect gap can be preserved but the gap decreases linearly. Based on the further analysis of the density of states and the projected charge density for single-layer MoS2, the reason of the change of band structure is revealed.%采用密度泛函理论框架下的第一性原理平面波赝势方法，研究了双轴拉应变下单层二硫化钼晶体的电子结构性质．本文的计算结果表明对单层二硫化钼晶体施加一个很小的应变（0．5％）时，其能带结构由直接带隙转变为间接带隙．随着应变的增加，能带仍然保持间接带隙的特征，且禁带宽度呈现线性下降的趋势．通过对单层二硫化钼晶体态密度和投影电荷密度的进一步分析，揭示了单层二硫化钼晶体能带变化的原因．