Electronic and optical properties of lithium-decorated delta-graphyne from first principles

doi:10.1016/j.ijleo.2020.164898

	Electronic and optical properties of lithium-decorated delta-graphyne from first principles
	Qin, Xue-Fang 1; Shao, Zhi-Gang 1; Wang, Cang-long 2,3; Yang, Lei 2,3
刊名	OPTIK
	2020-08-01
卷号	216 页码:10
关键词	delta-graphyne First-principle Li decorated Electronic and optical properties
ISSN号	0030-4026
DOI	10.1016/j.ijleo.2020.164898
通讯作者	Shao, Zhi-Gang(zgshao@scnu.edu.cn)
英文摘要	First-principles calculations have been carried out to investigate the electronic and optical properties of lithium (Li)-decorated delta-graphynes. By calculating the total energy of different Lidecorated delta-graphyne structures, two most stable delta-graphyne structures are selected for this research, which are named delta 1-graphyne and delta 2-graphyne, respectively. Our results show that pristine delta-graphyne has two Dirac cones, while both delta 1-graphyne and delta 2-graphyne exhibit metallic character. The dielectric function, reflectivity, and absorption spectrum under different polarization conditions have been calculated to explore the optical properties of delta-graphyne, delta 1-graphyne, and delta 2-graphyne. The optical properties of three delta-graphyne structures all show strong anisotropic behaviour under different polarization directions. The reflectivity under E-x and E-y polarizations is significant greater than the counterpart value under the E-z polarization. In the parallel polarization, three delta-graphyne structures all have high reflectivity in a wide frequency range. Besides, strong absorption coefficients of three delta-graphyne structures exist from far infrared to high-frequency range under E-x and E-y polarizations. Our results reveal that three delta-graphyne structures have broad frequency photoresponse ranging from zero frequency to ultraviolet regimes, suggesting that delta-graphyne is a promising material for optoelectronics applications.
资助项目	National Natural Science Foundation of China[11774100] ; Natural Science Foundation of Guangdong Province[2018A030313322] ; National Key Research and Development Program of China[2016YFB0200504] ; Bureau of International Cooperation, Chinese Academy of Foreign Cooperation Key Projects[113462KYSB20160040] ; Strategic Priority Research Program of Chinese Academy of Sciences[XDA21010202]
WOS关键词	MECHANICAL-PROPERTIES ; CARBON ; 6,6,12-GRAPHYNE ; GRAPHENE ; PREDICTIONS ; CAPACITY
WOS研究方向	Optics
语种	英语
出版者	ELSEVIER GMBH
WOS记录号	WOS:000565700400001
资助机构	National Natural Science Foundation of China ; Natural Science Foundation of Guangdong Province ; National Key Research and Development Program of China ; Bureau of International Cooperation, Chinese Academy of Foreign Cooperation Key Projects ; Strategic Priority Research Program of Chinese Academy of Sciences
内容类型	期刊论文
源URL	[http://119.78.100.186/handle/113462/139783]
专题	中国科学院近代物理研究所
通讯作者	Shao, Zhi-Gang
作者单位	1.South China Normal Univ, Guangdong Prov Key Lab Quantum Engn & Quantum Mat, GPETR Ctr Quantum Precis Measurement,Sch Phys & T, Guangdong Engn Technol Res Ctr Efficient Green En, Guangzhou 510006, Peoples R China 2.Chinese Acad Sci, Inst Modern Phys, Lanzhou 730000, Peoples R China 3.Univ Chinese Acad Sci, Sch Nucl Sci & Technol, Beijing 100049, Peoples R China
推荐引用方式 GB/T 7714	Qin, Xue-Fang,Shao, Zhi-Gang,Wang, Cang-long,et al. Electronic and optical properties of lithium-decorated delta-graphyne from first principles[J]. OPTIK,2020,216:10.
APA	Qin, Xue-Fang,Shao, Zhi-Gang,Wang, Cang-long,&Yang, Lei.(2020).Electronic and optical properties of lithium-decorated delta-graphyne from first principles.OPTIK,216,10.
MLA	Qin, Xue-Fang,et al."Electronic and optical properties of lithium-decorated delta-graphyne from first principles".OPTIK 216(2020):10.