双轴拉伸应变对二硫化钼单层能带结构的影响

Effect of Biaxial Tensile Strain on the Band Structure of Molybdenum Disulfide Monolayer

研究了室温下双轴拉伸应变对2H型二硫化钼单层电子能带结构和声子谱的影响。研究结果表明,二硫化钼单层的电子能隙随应变强度的增加而线性递减,而声子谱与应变的依赖关系则较弱,意味着在所考虑的应变强度范围内,材料结构并没有被破坏,为进一步研究室温下双轴拉伸应变对受电子-声子散射影响的二硫化钼单层的载流子迁移率的影响奠定了良好的基础。结果完全是基于第一性原理计算得到,没有采用任何经验参数,因此计算结果对实验具有可靠的理论指导依据。

This article studies the effect of biaxial tensile strain on the electronic band structure and phonon spectrum of 2H-type molybdenum disulfide monolayer at room temperature.The research results show that the electron energy gap of the molybdenum disulfide monolayer decreases linearly with the increase of the strain intensity,while the dependence of the phonon spectrum on the strain is weak,which means that the material structure does not have the strain intensity range under consideration.The destruction has laid a good foundation for further research on the effect of biaxial tensile strain at room temperature on the carrier mobility of molybdenum disulfide monolayers affected by electron-phonon scattering.The results are completely based on first-principles calculations,without any empirical parameters,so the calculation results have a reliable theoretical guidance basis for the experiment.