DUV Double-Resonant Raman Spectra and Interference Effect in Graphene: First-Principles Calculations

doi:10.1002/jrs.6768

IMR OpenIR

	DUV Double-Resonant Raman Spectra and Interference Effect in Graphene: First-Principles Calculations
	Zhang, Ye 1,2; Liu, Renhui 1,2; Huang, Jianqi 3; Hung, Nguyen Tuan 4; Saito, Riichiro 5,6; Yang, Teng 1,2; Zhang, Zhidong 1,2
通讯作者	Huang, Jianqi(jqhuang@lam.ln.cn) ; Yang, Teng(yanghaiteng@msn.com)
	2025-01-13
发表期刊	JOURNAL OF RAMAN SPECTROSCOPY
ISSN	0377-0486
页码	8
摘要	We calculate double-resonance Raman (DRR) spectra of monolayer graphene by first-principles density functional calculation, for wide laser excitation energies from the near-infrared (1.58 eV) to the deep-ultraviolet (DUV, 5.41 eV) region. When laser excitation energy, EL$$ {E}_{\mathrm{L}} $$, goes into the DUV region, Raman peak wavenumber for G & lowast;$$ {}<^>{\ast } $$ band switches from red-shift to blue-shift and for 2D '$$ {}<^>{\prime } $$ band switches from red-shift to constant, in contrast to the continuous blue-shift of G '$$ {}<^>{\prime } $$ band. Raman intensity of the three bands generally decreases with increasing EL$$ {E}_{\mathrm{L}} $$, except for EL$$ {E}_{\mathrm{L}} $$ around 4.08 eV where Raman intensity diverges due to van Hove singularity of electron density of states. The combined two-phonon modes change with EL$$ {E}_{\mathrm{L}} $$ for both G '$$ {}<^>{\prime } $$ and G & lowast;$$ {}<^>{\ast } $$ bands (e.g., from 2LO to 2TO and back to 2LO for G '$$ {}<^>{\prime } $$ and from LA + LO/TO to TA + LO/TO for G & lowast;$$ {}<^>{\ast } $$) but remain 2LO for 2D '$$ {}<^>{\prime } $$ band. Further, the dominant DRR scattering process of G '$$ {}<^>{\prime } $$ band changes from the electron-hole (eh$$ eh $$ or he$$ he $$) scattering processes to the ee$$ ee $$ scattering processes as EL$$ {E}_{\mathrm{L}} $$ goes into the DUV region, since the Dirac energy bands become asymmetric between pi$$ \pi $$ and pi & lowast;$$ {\pi}<^>{\ast } $$ band that suppresses the eh$$ eh $$ process and the Raman intensity. Another factor to suppress the Raman intensity is the quantum interference effect between four scattering processes (eh,he,ee,hh$$ eh, he, ee, hh $$) which changes from constructive to destructive interference and finally to no interference with increasing EL$$ {E}_{\mathrm{L}} $$. We calculate EL$$ {E}_{\mathrm{L}} $$-dependent Raman tensor of the three bands and polarized Raman spectra, which further support the interference effect. The calculated results are directly compared and consistent with the experimental results.
资助者	National Natural Science Foundation of China ; National Key R&D Program of China ; JSPS KAKENHI grant ; Ministry of Education (MOE), Taiwan ; Frontier Research Institute for Interdisciplinary Sciences, Tohoku University
DOI	10.1002/jrs.6768
收录类别	SCI
语种	英语
资助项目	National Natural Science Foundation of China ; National Key R&D Program of China[2022YFA1203900] ; JSPS KAKENHI grant[JP22H00283] ; Ministry of Education (MOE), Taiwan ; Frontier Research Institute for Interdisciplinary Sciences, Tohoku University ; [12404213] ; [52031014]
WOS研究方向	Spectroscopy
WOS类目	Spectroscopy
WOS记录号	WOS:001395475700001
出版者	WILEY
引用统计
文献类型	期刊论文
条目标识符	http://ir.imr.ac.cn/handle/321006/180859
专题	中国科学院金属研究所
通讯作者	Huang, Jianqi; Yang, Teng
作者单位	1.Chinese Acad Sci, Inst Met Res, Shenyang Natl Lab Mat Sci, Shenyang, Peoples R China 2.Univ Sci & Technol China, Sch Mat Sci & Engn, Shenyang, Peoples R China 3.Liaoning Acad Mat, Shenyang, Peoples R China 4.Tohoku Univ, Frontier Res Inst Interdisciplinary Sci, Sendai, Japan 5.Natl Taiwan Normal Univ, Dept Phys, Taipei, Taiwan 6.TOHOKU UNIV, DEPT PHYS, SENDAI, Japan
推荐引用方式 GB/T 7714	Zhang, Ye,Liu, Renhui,Huang, Jianqi,et al. DUV Double-Resonant Raman Spectra and Interference Effect in Graphene: First-Principles Calculations[J]. JOURNAL OF RAMAN SPECTROSCOPY,2025:8.
APA	Zhang, Ye.,Liu, Renhui.,Huang, Jianqi.,Hung, Nguyen Tuan.,Saito, Riichiro.,...&Zhang, Zhidong.(2025).DUV Double-Resonant Raman Spectra and Interference Effect in Graphene: First-Principles Calculations.JOURNAL OF RAMAN SPECTROSCOPY,8.
MLA	Zhang, Ye,et al."DUV Double-Resonant Raman Spectra and Interference Effect in Graphene: First-Principles Calculations".JOURNAL OF RAMAN SPECTROSCOPY (2025):8.