Details

Autor(en) / Beteiligte

• Feng, Jinjiao
• Fan, Yawen
• Zhao, Hui
• Zhang, Yang

Titel

The First Principles Calculation on the Raman Spectrum and Optical Properties of the Defect Monolayer MoS2

Ist Teil von

• Brazilian journal of physics, 2021-06, Vol.51 (3), p.493-498

Ort / Verlag

New York: Springer US

Erscheinungsjahr

2021

Quelle

SpringerLink

Beschreibungen/Notizen

• In the process of preparing monolayer MoS 2 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 E 2g and A 1g in the Raman spectrum of MoS 2 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 MoS 2 , we confirm the defect configurations in the experiment. Through the calculation of optical properties of monolayer MoS 2 with defects, the calculation results show that the imaginary part of the dielectric function of ideal monolayer MoS 2 has a high intensity peak near 3.0 eV, and the imaginary part of the dielectric function of the defect monolayer MoS 2 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 MoS 2 with molybdenum vacancy defects appears near 0.6~1.2 eV.