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Elastic, Electronic, and Optical Properties of Two-Dimensional Graphyne Sheet
Kang, J; Li, JB; Wu, FM; Li, SS; Xia, JB; Li, JB (reprint author), Chinese Acad Sci, Inst Semicond, State Key Lab Superlattices & Microstruct, POB 912, Beijing 100083, Peoples R China,jbli@semi.ac.cn
2011
Source PublicationJOURNAL OF PHYSICAL CHEMISTRY C
ISSN1932-7447
Volume115Issue:42Pages:20466-20470
AbstractThe elastic, electronic, and optical properties of the 2D graphyne sheet, which consists of hexagonal carbon rings and acetylenic linkages, are investigated from first-principles calculations. Graphyne has a Poisson's ratio of 0.417 and an in-plane stiffness of 10.36 eV/angstrom(2). Compared with graphene, graphyne is much softer because of its relatively smaller number of bonds. The band structure of graphyne is calculated using both generalized gradient approximation and hybrid functional, and the band gap predicted by the latter is twice as much as that given by the former. It is also shown that the energy bands of graphyne can be divided into several regions according to bonding character. The optical property of graphyne is found to be strongly anisotropic. For electric field parallel to the graphyne plane, strong optical adsorption is observed in low-energy region, whereas for the electric field perpendicular to the graphyne plane, the adsorption in the low-energy region is very weak. What's more, the response of the band gap of graphyne to uniform strain is also studied, and we show that the band gap can be continuously modified under the strain.
metadata_83半导体超晶格国家重点实验室
KeywordAugmented-wave Method Carbon Heterojunctions Predictions Barriers Mobility Device
Subject Area半导体物理
Funding OrganizationChinese Academy of Science; National Science Fund for Distinguished Young Scholar[60925016]
Indexed BySCI
Language英语
Date Available2012-01-06
Document Type期刊论文
Identifierhttp://ir.semi.ac.cn/handle/172111/22675
Collection半导体超晶格国家重点实验室
Corresponding AuthorLi, JB (reprint author), Chinese Acad Sci, Inst Semicond, State Key Lab Superlattices & Microstruct, POB 912, Beijing 100083, Peoples R China,jbli@semi.ac.cn
Recommended Citation
GB/T 7714
Kang, J,Li, JB,Wu, FM,et al. Elastic, Electronic, and Optical Properties of Two-Dimensional Graphyne Sheet[J]. JOURNAL OF PHYSICAL CHEMISTRY C,2011,115(42):20466-20470.
APA Kang, J,Li, JB,Wu, FM,Li, SS,Xia, JB,&Li, JB .(2011).Elastic, Electronic, and Optical Properties of Two-Dimensional Graphyne Sheet.JOURNAL OF PHYSICAL CHEMISTRY C,115(42),20466-20470.
MLA Kang, J,et al."Elastic, Electronic, and Optical Properties of Two-Dimensional Graphyne Sheet".JOURNAL OF PHYSICAL CHEMISTRY C 115.42(2011):20466-20470.
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