Identifying the Origin of Defect-Induced Raman Mode in WS2 Monolayers via Density Functional Perturbation Theory,The Journal of Physical Chemistry C

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Identifying the Origin of Defect-Induced Raman Mode in WS2 Monolayers via Density Functional Perturbation Theory
The Journal of Physical Chemistry C ( IF 3.3 ) Pub Date : 2022-02-18 , DOI: 10.1021/acs.jpcc.1c10258
Jaekak Yoo _{1,

2} , Kihyuk Yang ₁ , Byeong Wook Cho ₁ , Ki Kang Kim ₁ , Seong Chu Lim ₁ , Seung Mi Lee ₂ , Mun Seok Jeong ₃

Affiliation

Transition metal dichalcogenides (TMDs) are being actively studied in next-generation semiconductor applications owing to their excellent optoelectronic properties. Therefore, numerous defect-related studies have been conducted to improve TMD quality. In the study of defects, Raman spectroscopy is widely used to obtain information regarding the defects on a surface. A single sulfur-vacancy-induced Raman peak was recently reported. However, the origin of this vibrational mode has not yet been identified. Therefore, quantum mechanical calculations were performed on the sulfur-vacancy-containing supercell structure to elucidate the origin. By calculating the band structure and phonon dispersion, the phonon momentum was obtained, considering the possible scattering of electrons. After comparing the phonon momentum and phonon dispersion, it was identified that the phonon vibrational origin of a single sulfur-vacancy-induced Raman peak is A^′₁(k).

中文翻译：

通过密度泛函微扰理论识别 WS2 单层中缺陷诱导拉曼模式的起源

过渡金属二硫属化物 (TMD) 因其出色的光电特性而在下一代半导体应用中得到积极研究。因此，已经进行了许多与缺陷相关的研究以提高 TMD 质量。在缺陷研究中，拉曼光谱被广泛用于获取有关表面缺陷的信息。最近报道了单个硫空位诱导的拉曼峰。然而，这种振动模式的起源尚未确定。因此，对含硫空位的超胞结构进行了量子力学计算以阐明其起源。通过计算能带结构和声子色散，考虑到电子可能的散射，得到声子动量。在比较声子动量和声子色散之后，^'₁ (k)。

更新日期：2022-02-18

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