非谐性
拉曼光谱
激光线宽
声子
材料科学
拉曼散射
凝聚态物理
单层
从头算
过渡金属
从头算量子化学方法
物理
化学
纳米技术
光学
激光器
量子力学
分子
生物化学
催化作用
作者
G. P. Srivastava,Iorwerth O. Thomas
出处
期刊:Physical review
[American Physical Society]
日期:2018-07-26
卷期号:98 (3)
被引量:13
标识
DOI:10.1103/physrevb.98.035430
摘要
Using a semi-ab-initio theoretical method we examine the temperature-dependent linewidth of the Raman modes in bulk and monolayer transition-metal dichalcogenides (TMDs) ${\mathrm{MoS}}_{2}, {\mathrm{WS}}_{2}$, and ${\mathrm{MoTe}}_{2}$. It is found that different Raman modes show different linewidths and different temperature dependencies with respect to each other for a given sample and across different TMDs. We explain these characteristics as arising from a combination of phonon density of states, Raman mode frequency, and the relative contributions of temperature-independent mass-defect scattering and temperature-dependent intrinsic anharmonic interactions. Reported measurements for samples prepared under experimental conditions have been explained by adding frequency-dependent inhomogeneity-related background contribution to our theoretical results for the pure and homogeneous samples.
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