拉曼光谱
材料科学
罗丹明6G
单层
相变
密度泛函理论
过渡金属
费米能级
价(化学)
分子
纳米技术
化学物理
电子
凝聚态物理
光学
计算化学
化学
催化作用
物理
有机化学
量子力学
生物化学
作者
Ying Yin,Peng Miao,Yumin Zhang,Jiecai Han,Xinghong Zhang,Yue Gong,Lin Gu,Chunjian Xu,Yu‐Chong Tai,Ping Xu,Yi Wang,Bo Song,Song Jin
标识
DOI:10.1002/adfm.201606694
摘要
2D transition metal dichalcogenide (TMD) materials have been recognized as active platforms for surface‐enhanced Raman spectroscopy (SERS). Here, the effect of crystal structure (phase) transition is shown, which leads to altered electronic structures of TMD materials, on the Raman enhancement. Using thermally evaporated copper phthalocyanine, solution soaked rhodamine 6G, and crystal violet as typical probe molecules, it is found that a phase transition from 2H‐ to 1T‐phase can significantly increase the Raman enhancement effect on MoX 2 (X = S, Se) monolayers through a predominantly chemical mechanism. First‐principle density functional theory calculations indicate that the significant enhancement of the Raman signals on metallic 1T‐MoX 2 can be attributed to the facilitated electron transfer from the Fermi energy level of metallic 1T‐MoX 2 to the highest occupied molecular orbital level of the probe molecules, which is more efficient than the process from the top of valence band of semiconducting 2H‐MoX 2 . This study not only reveals the origin of the Raman enhancement and identifies 1T‐MoSe 2 and 1T‐MoS 2 as potential Raman enhancement substrates, but also paves the way for designing new 2D SERS substrates via phase‐transition engineering.
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