基于密度泛函理论探究拉伸应变对MoS2光电性能影响

本文用基于密度泛函理论的第一性原理方法研究了拉伸应变对MoS₂光电性能的影响.发现:稳定性最强的为本征MoS₂,最弱的为拉伸形变为30%的MoS₂模型.拉伸形变使Mo-S原子键长增大,周围电荷密度降低,键强减弱,并可以一定程度上改变Mo-S原子最外层电子的杂化强度及价带顶和导带底的电子移动.不同拉伸形变MoS₂模型对应的反射系数,随着拉伸应变的增加,反射峰值也逐渐增大.且频率范围在8.8 eV-9.15 eV区间内,紫外光处有较高的透光率,有望用于制备紫外光传感器等材料.

Exploring the influence of tensile strain on the optical and electrical properties of MoS2 based on density functional theory

In this paper, based on density functional theory and first principles, MoS2 was subjected to different degrees of tensile strain to explore its influence on the optical and electrical properties of MoS2. It is found that the intrinsic MoS2 with the strongest stability and the weakest is the MoS2 model with 30% tensile deformation. Stretching deformation increases the bond length of Mo-S atoms, reduces the surrounding charge density and weakens the bond strength, and can change the hybridization strength of the outermost electrons of Mo-S atoms and the electrons at the top and bottom of the conduction band to a certain extent. mobile. The reflection coefficients corresponding to different tensile deformation MoS2 models gradually increase with the increase of tensile strain. And the frequency range is in the range of 8.8eV-9.15eV, and the ultraviolet light has a high transmittance, which is expected to be used in the preparation of materials such as ultraviolet light sensors.