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The First Principles Calculation on the Raman Spectrum and Optical Properties of the Defect Monolayer MoS 2
Brazilian Journal of Physics ( IF 1.6 ) Pub Date : 2021-04-02 , DOI: 10.1007/s13538-021-00863-1
Jinjiao Feng , Yawen Fan , Hui Zhao , Yang Zhang

In the process of preparing monolayer MoS2 by chemical vapor deposition, the peak value of Raman spectrum will be different due to the thickness of deposited film. After irradiated by fast neutron, the two modes of E2g and A1g in the Raman spectrum of MoS2 are red shifted and broadened, and a new peak appears near 440–460 cm−1 (Tang. G, Pam. M. E, Zhang. H, et al. Applied Physics Express. 12(5), 056,001 2019). In this paper, two types of defects are constructed and their Raman spectra are calculated by first principles. To compare with the experimental Raman spectra of monolayer MoS2, we confirm the defect configurations in the experiment. Through the calculation of optical properties of monolayer MoS2 with defects, the calculation results show that the imaginary part of the dielectric function of ideal monolayer MoS2 has a high intensity peak near 3.0 eV, and the imaginary part of the dielectric function of the defect monolayer MoS2 also has a peak of the similar shape; due to the localized effect of vacancy defects, the peak value appears a little red shift. A new peak value of the imaginary part of the dielectric function of the monolayer MoS2 with molybdenum vacancy defects appears near 0.6~1.2 eV.



中文翻译:

缺陷单层MoS 2的拉曼光谱和光学性质的第一原理计算

在通过化学气相沉积制备单层MoS 2的过程中,拉曼光谱的峰值将由于沉积膜的厚度而不同。快中子辐照后,MoS 2拉曼光谱中的E 2gA 1g两种模式发生红移和展宽,并在440-460 cm -1附近出现一个新峰(Tang。G,Pam。M . E张。H等人。应用物理快车。 12(5),056001 2019)。在本文中,构造了两种类型的缺陷,并通过第一原理计算了它们的拉曼光谱。与单层MoS 2的实验拉曼光谱进行比较,我们在实验中确认了缺陷配置。通过计算具有缺陷的单层MoS 2的光学特性,计算结果表明,理想的单层MoS 2的介电函数的虚部在3.0 eV附近具有高强度峰,而缺陷的介电函数的虚部单层MoS 2也具有相似形状的峰;由于空位缺陷的局部影响,峰值出现一点红移。具有钼空位缺陷的单层MoS 2的介电函数虚部的新峰值出现在0.6〜1.2 eV附近。

更新日期:2021-04-04
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