Scaling law for strain dependence of Raman spectra in transition‐metal dichalcogenides,Journal of Raman Spectroscopy

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Scaling law for strain dependence of Raman spectra in transition‐metal dichalcogenides
Journal of Raman Spectroscopy ( IF 2.4 ) Pub Date : 2020-06-16 , DOI: 10.1002/jrs.5908
Ye Zhang ₁ , Huaihong Guo ₁ , Wei Sun ₁ , Hongzhi Sun ₁ , Sajjad Ali _{2,

3} , Zhidong Zhang ₂ , Riichiro Saito ₄ , Teng Yang ₂

Affiliation

Based on ab initio density functional calculation and nonresonant Raman theory, we calculate strain dependent Raman spectra of six kinds of transition‐metal dichalcogenides (TMDCs). The biaxial strain dependence of Raman intensity and direct band gap in TMDC monolayers is systematically studied from which we show a scaling law of the Raman intensity and band gap. Out‐of‐plane A_1g mode has vanishing intensity under a certain strain. Such a strain‐induced behavior is found to be universal in the TMDC, and Raman intensity for the six TMDCs can be scaled as a function of Gruneissen parameter γ and Raman wavenumbers in the frame of Morse‐type function. The scaling behavior of Raman intensity and direct band gap in TMDCs indicates of some material‐independent picture which can be used for new understanding of properties and design of new‐type functional devices for electronic and optoelectronic application based on strain engineering.

中文翻译：

过渡金属二卤化物中拉曼光谱的应变依赖性定标律

基于从头算密度函数计算和非共振拉曼理论，我们计算了六种过渡金属二卤化物（TMDC）的应变相关拉曼光谱。系统地研究了TMDC单层中拉曼强度和直接带隙的双轴应变依赖性，从中我们显示了拉曼强度和带隙的比例定律。面外A _{1 g}模式在一定应变下强度会消失。发现这种应变引起的行为在TMDC中是普遍的，六个TMDC的拉曼强度可以根据Gruneissen参数γ进行缩放Morse型函数框架中的拉曼波数。TMDC中拉曼强度和直接带隙的缩放行为表明了一些与材料无关的图片，这些图片可用于对应变和基于电子和光电子应用的新型功能器件的特性进行新的理解和设计。

更新日期：2020-06-16

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