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Abstract <p>Raman scattering in a MoS<sub>2</sub> monolayer on a quartz substrate is studied using density functional theory. We have considered several types of MoS<sub>2</sub>/SiO<sub>2</sub> interfaces that can be implemented. The first type of interface corresponds to the case of a “dense” SiO<sub>2</sub> surface. Interfaces with various defects and roughness on the surface of quartz are considered, as is an interface with S–O chemical bonds. Calculations show that, in the case of van der Waals interaction, the substrate in general weakly affects Raman scattering in MoS<sub>2</sub>. The influence of the substrate in the presence of S–O chemical bonds is much stronger, leading to a noticeable splitting and shift of the E and A Raman peaks in the MoS<sub>2</sub> monolayer.</p>

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First-Principle Calculations of Raman Scattering in MoS2Monolayer on Quartz

  • 期刊论文

  • 发表日期：

    2025年6月1日

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  • N. L. Matsko,
  • D. A. Shohonov,
  • V. A. Osipov

摘要

Abstract

Raman scattering in a MoS2 monolayer on a quartz substrate is studied using density functional theory. We have considered several types of MoS2/SiO2 interfaces that can be implemented. The first type of interface corresponds to the case of a “dense” SiO2 surface. Interfaces with various defects and roughness on the surface of quartz are considered, as is an interface with S–O chemical bonds. Calculations show that, in the case of van der Waals interaction, the substrate in general weakly affects Raman scattering in MoS2. The influence of the substrate in the presence of S–O chemical bonds is much stronger, leading to a noticeable splitting and shift of the E and A Raman peaks in the MoS2 monolayer.