Anomalous lattice vibration in monolayer MoS2 induced by DUV laser: A first-principles investigation

doi:10.1088/1674-1056/adc36e

中国物理B ›› 2025, Vol. 34 ›› Issue (6): 66301-066301.doi: 10.1088/1674-1056/adc36e

Anomalous lattice vibration in monolayer MoS₂ induced by DUV laser: A first-principles investigation

Weidong Wang(王卫东)¹, Renhui Liu(刘仁辉)^2,3, Ye Zhang(张也)^2,3, Huaihong Guo(郭怀红)^1,†, Jianqi Huang(黄建啟)^4,‡, Zhantong Liu(刘展彤)¹, Heting Zhao(赵贺霆)¹, Kai Wang(王凯)¹, Bo Zhao(赵波)¹, and Teng Yang(杨腾)^2,3,§

1 College of Sciences, Liaoning Petrochemical University, Fushun 113001, China;
2 Shenyang National Laboratory for Materials Science, Institute of Metal Research, Chinese Academy of Sciences (CAS), Shenyang 110016, China;
3 School of Material Science and Engineering, University of Science and Technology of China, Shenyang 110016, China;
4 Liaoning Academy of Materials, Shenyang 110167, China

收稿日期:2025-03-03 修回日期:2025-03-20 接受日期:2025-03-21 出版日期:2025-05-16 发布日期:2025-05-27
通讯作者: Huaihong Guo, Jianqi Huang, Teng Yang E-mail:hhguo@alum.imr.ac.cn;jqhuang@lam.ln.cn;yanghaiteng@msn.com
基金资助:
Project supported by the Strategic Priority Research Program of CAS (Grant No. XDB0460000), the National Natural Science Foundation of China (Grant Nos. 12404213, 52031014, and 51702146), and the National Key Research and Development Program of China (Grant No. 2022YFA1203900).

Anomalous lattice vibration in monolayer MoS₂ induced by DUV laser: A first-principles investigation

1 College of Sciences, Liaoning Petrochemical University, Fushun 113001, China;
2 Shenyang National Laboratory for Materials Science, Institute of Metal Research, Chinese Academy of Sciences (CAS), Shenyang 110016, China;
3 School of Material Science and Engineering, University of Science and Technology of China, Shenyang 110016, China;
4 Liaoning Academy of Materials, Shenyang 110167, China

Received:2025-03-03 Revised:2025-03-20 Accepted:2025-03-21 Online:2025-05-16 Published:2025-05-27
Contact: Huaihong Guo, Jianqi Huang, Teng Yang E-mail:hhguo@alum.imr.ac.cn;jqhuang@lam.ln.cn;yanghaiteng@msn.com
Supported by:
Project supported by the Strategic Priority Research Program of CAS (Grant No. XDB0460000), the National Natural Science Foundation of China (Grant Nos. 12404213, 52031014, and 51702146), and the National Key Research and Development Program of China (Grant No. 2022YFA1203900).

摘要/Abstract

摘要： MoS$_2$ monolayer, as a highly promising two-dimensional semiconducting material for electronic and optoelectronic applications, exhibits deep-ultraviolet (DUV) laser-induced anomalous lattice dynamics as revealed by Raman spectroscopy. Remarkably, not only the Raman intensity of many second-order Raman peaks but also the intensity ratio between the first-order modes $E'$ and $A_{1}'$ exhibits a non-monotonic behavior that depends on laser energy. Moreover, there are significant inconsistencies in the literature regarding the assignments of these second-order Raman modes. In this work, we perform a thorough exploration of the anomalous lattice dynamics and conduct a renewed assignment of the numerous double resonant Raman modes of MoS$_2$ monolayer. At three laser energies ($E_{\rm{L}} = 2.33$, 3.50, and 4.66 eV) spanning from the visible to the ultraviolet and further into the DUV region, the calculated double-resonance Raman spectra correlate reasonably well with the experimental ones in terms of both peak positions and relative intensities. We confirm that the $P_{\rm{1}}$ peak at $\sim 450 $ cm$^{-1}$ represents the second-order longitudinal acoustic (2$LA$) overtone mode. Each of the $P_{{i}}$ ($i = 1$, 2, $\ldots$, 7) peaks has multiple contributions from two phonons with distinct $q$ wavevectors. Our calculations further reveal that the DUV laser-induced anomalous lattice dynamics stems from the quantum interference effect among different Raman scattering channels.

关键词: deep-ultraviolet (DUV) laser, anomalous lattice dynamics, double-resonance Raman modes, quantum interference effect

Abstract: MoS$_2$ monolayer, as a highly promising two-dimensional semiconducting material for electronic and optoelectronic applications, exhibits deep-ultraviolet (DUV) laser-induced anomalous lattice dynamics as revealed by Raman spectroscopy. Remarkably, not only the Raman intensity of many second-order Raman peaks but also the intensity ratio between the first-order modes $E'$ and $A_{1}'$ exhibits a non-monotonic behavior that depends on laser energy. Moreover, there are significant inconsistencies in the literature regarding the assignments of these second-order Raman modes. In this work, we perform a thorough exploration of the anomalous lattice dynamics and conduct a renewed assignment of the numerous double resonant Raman modes of MoS$_2$ monolayer. At three laser energies ($E_{\rm{L}} = 2.33$, 3.50, and 4.66 eV) spanning from the visible to the ultraviolet and further into the DUV region, the calculated double-resonance Raman spectra correlate reasonably well with the experimental ones in terms of both peak positions and relative intensities. We confirm that the $P_{\rm{1}}$ peak at $\sim 450 $ cm$^{-1}$ represents the second-order longitudinal acoustic (2$LA$) overtone mode. Each of the $P_{{i}}$ ($i = 1$, 2, $\ldots$, 7) peaks has multiple contributions from two phonons with distinct $q$ wavevectors. Our calculations further reveal that the DUV laser-induced anomalous lattice dynamics stems from the quantum interference effect among different Raman scattering channels.

Key words: deep-ultraviolet (DUV) laser, anomalous lattice dynamics, double-resonance Raman modes, quantum interference effect

中图分类号: (First-principles theory)

63.20.dk

63.22.-m (Phonons or vibrational states in low-dimensional structures and nanoscale materials) 85.25.Dq (Superconducting quantum interference devices (SQUIDs)) 42.55.Ye (Raman lasers)

Weidong Wang(王卫东), Renhui Liu(刘仁辉), Ye Zhang(张也), Huaihong Guo(郭怀红), Jianqi Huang(黄建啟), Zhantong Liu(刘展彤), Heting Zhao(赵贺霆), Kai Wang(王凯), Bo Zhao(赵波), and Teng Yang(杨腾). Anomalous lattice vibration in monolayer MoS₂ induced by DUV laser: A first-principles investigation[J]. 中国物理B, 2025, 34(6): 66301-066301.

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Anomalous lattice vibration in monolayer MoS₂ induced by DUV laser: A first-principles investigation

Anomalous lattice vibration in monolayer MoS₂ induced by DUV laser: A first-principles investigation

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