Second-order nonlinear optical properties of bulk GeC polytypes, g-GeC and corresponding nanotubes: first-principles calculations

doi:10.1039/c6cp07573h

CORC > 重庆绿色智能技术研究院 > 中国科学院重庆绿色智能技术研究院 > 太赫兹技术研究中心

	Second-order nonlinear optical properties of bulk GeC polytypes, g-GeC and corresponding nanotubes: first-principles calculations
	Hu, Lei 1; Wei, Dongshan 2
刊名	PHYSICAL CHEMISTRY CHEMICAL PHYSICS
	2017
卷号	19 期号:3 页码:2235-2244
ISSN号	1463-9076
DOI	10.1039/c6cp07573h
通讯作者	Wei, DS (reprint author), Chinese Acad Sci, Chongqing Inst Green & Intelligent Technol, Chongqing Key Lab Multiscale Mfg Technol, Chongqing 400714, Peoples R China.
英文摘要	Very recently, researchers have found that low-dimensional materials display more intriguing second-order nonlinear optical (NLO) phenomena and possess larger second-order NLO susceptibilities than the corresponding bulk forms. Here, we perform a systematic first-principles study of the second-order NLO properties and linear electro-optical coefficients of GeC bulk polytypes, g-GeC and corresponding nanotubes. Remarkably, the second-order NLO susceptibility chi ((2)) of g-GeC and corresponding nanotubes can be comparable with that of the archetypical NLO semiconductor GaAs. Therefore, g-GeC and corresponding nanotubes have potential applications in NLO and electro-optical devices. We also quantitatively calculate the second-order NLO response contributions from the high density of states near the VBM via dividing NLO susceptibilities into contributions from different valence bands, revealing that the high density of states is the origin of the strong NLO responses in g-GeC and corresponding nanotubes. Such a mechanism will help to find excellent NLO materials more effectively. Moreover, the prominent features in the spectra of chi ((2))( 2 omega, omega, omega) of GeC polytypes are analyzed in terms of single-and doublephoton resonances.
资助项目	National 973 Program of China[2015CB755401] ; National Natural Science Foundation of China[31400625] ; National Natural Science Foundation of China[21407145]
WOS研究方向	Chemistry ; Physics
语种	英语
出版者	ROYAL SOC CHEMISTRY
WOS记录号	WOS:000394426400061
内容类型	期刊论文
源URL	[http://172.16.51.4:88/handle/2HOD01W0/270]
专题	太赫兹技术研究中心
通讯作者	Wei, Dongshan
作者单位	1.Jilin Univ, Inst Theoret Chem, Int Joint Res Lab Nanomicro Architecture Chem, Changchun 130023, Peoples R China 2.Chinese Acad Sci, Chongqing Inst Green & Intelligent Technol, Chongqing Key Lab Multiscale Mfg Technol, Chongqing 400714, Peoples R China
推荐引用方式 GB/T 7714	Hu, Lei,Wei, Dongshan. Second-order nonlinear optical properties of bulk GeC polytypes, g-GeC and corresponding nanotubes: first-principles calculations[J]. PHYSICAL CHEMISTRY CHEMICAL PHYSICS,2017,19(3):2235-2244.
APA	Hu, Lei,&Wei, Dongshan.(2017).Second-order nonlinear optical properties of bulk GeC polytypes, g-GeC and corresponding nanotubes: first-principles calculations.PHYSICAL CHEMISTRY CHEMICAL PHYSICS,19(3),2235-2244.
MLA	Hu, Lei,et al."Second-order nonlinear optical properties of bulk GeC polytypes, g-GeC and corresponding nanotubes: first-principles calculations".PHYSICAL CHEMISTRY CHEMICAL PHYSICS 19.3(2017):2235-2244.