石英上二硫化钼单层的拉曼散射：基底的影响

IF 2.1 4区化学 Q3 CHEMISTRY, PHYSICAL

Surface Science Pub Date : 2025-03-04 DOI:10.1016/j.susc.2025.122725

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

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引用次数: 0

摘要

在DFT框架内分析了石英衬底对二硫化钼单层拉曼散射的影响。研究了几种类型的MoS2/SiO2界面的拉曼光谱，分别对应于“致密”SiO2表面、缺陷表面、粗糙度表面和具有SO化学键的界面。计算表明，对于vdW型MoS2/SiO2相互作用，衬底对MoS2中的拉曼散射影响较小，但SiO2表面的某些极端构型除外。相比之下，对于具有SO化学键的界面，衬底的影响变得更强，导致MoS2单层中的E2g1和A1g拉曼峰明显分裂和移位。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

Raman scattering in a MoS2 monolayer on quartz from DFT calculations: Effect of the substrate

查看原文本刊更多论文

Raman scattering in a MoS2 monolayer on quartz from DFT calculations: Effect of the substrate

The effect of a quartz substrate on Raman scattering in a molybdenum disulfide monolayer is analyzed within the DFT framework. The Raman spectra were studied for several types of the MoS

_{2}

/SiO₂ interface, corresponding to the case of a “dense” SiO₂ surface, a surface with defects, roughness and an interface with SO chemical bonds. Calculations show that for the vdW type of MoS

_{2}

/SiO₂ interaction, the substrate weakly affects Raman scattering in MoS

_{2}

, except some extreme configurations of the SiO₂ surface. In contrast, for interface with SO chemical bonds the influence of the substrate becomes much stronger, leading to a noticeable splitting and shift of the

E_{2 g}^{1}

and

A_{1 g}

Raman peaks in the MoS

_{2}

monolayer.

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来源期刊

Surface Science 化学-物理：凝聚态物理

CiteScore

3.30

自引率

5.30%

发文量

137

审稿时长

25 days

期刊介绍： Surface Science is devoted to elucidating the fundamental aspects of chemistry and physics occurring at a wide range of surfaces and interfaces and to disseminating this knowledge fast. The journal welcomes a broad spectrum of topics, including but not limited to: • model systems (e.g. in Ultra High Vacuum) under well-controlled reactive conditions • nanoscale science and engineering, including manipulation of matter at the atomic/molecular scale and assembly phenomena • reactivity of surfaces as related to various applied areas including heterogeneous catalysis, chemistry at electrified interfaces, and semiconductors functionalization • phenomena at interfaces relevant to energy storage and conversion, and fuels production and utilization • surface reactivity for environmental protection and pollution remediation • interactions at surfaces of soft matter, including polymers and biomaterials. Both experimental and theoretical work, including modeling, is within the scope of the journal. Work published in Surface Science reaches a wide readership, from chemistry and physics to biology and materials science and engineering, providing an excellent forum for cross-fertilization of ideas and broad dissemination of scientific discoveries.