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Tunable band structures of polycrystalline graphene by external and mismatch strains
Wu JT(吴江涛); Shi XH(施兴华); Wei YJ(魏宇杰); Wei YJ(魏宇杰)
Source PublicationActa Mechanica Sinica
2012-12-25
Volume28Issue:6Pages:1539-1544
ISSN0567-7718
AbstractLacking a band gap largely limits the application of graphene in electronic devices. Previous study shows that grain boundaries (GBs) in polycrystalline graphene can dramatically alter the electrical properties of graphene. Here, we investigate the band structure of polycrystalline graphene tuned by externally imposed strains and intrinsic mismatch strains at the GB by density functional theory (DFT) calculations. We found that graphene with symmetrical GBs typically has zero band gap even with large uniaxial and biaxial strain. However, some particular asymmetrical GBs can open a band gap in graphene and their band structures can be substantially tuned by external strains. A maximum band gap about 0.19 eV was observed in matched-armchair GB (5, 5) | (3, 7) with a misorientation of θ=13 when the applied uniaxial strain increases to 9%. Although mismatch strain is inevitable in asymmetrical GBs, it has a small influence on the band gap of polycrystalline graphene.
KeywordGraphene Grain Boundary Defects Strain Band Gap
Subject Area损伤、破坏机理和微结构演化
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Indexed BySCI ; EI ; CSCD
Language英语
WOS IDWOS:000313061200005
Funding OrganizationThe project was supported by the National Natural Science Foundation of China (11021262 and 11023001) and MOST 973 of China (2012CB937500).
DepartmentLNM微结构计算力学(筹)
Classification二类
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Document Type期刊论文
Identifierhttp://dspace.imech.ac.cn/handle/311007/46788
Collection非线性力学国家重点实验室
Corresponding AuthorWei YJ(魏宇杰)
Recommended Citation
GB/T 7714
Wu JT,Shi XH,Wei YJ,et al. Tunable band structures of polycrystalline graphene by external and mismatch strains[J]. Acta Mechanica Sinica,2012,28(6):1539-1544.
APA Wu JT,Shi XH,Wei YJ,&魏宇杰.(2012).Tunable band structures of polycrystalline graphene by external and mismatch strains.Acta Mechanica Sinica,28(6),1539-1544.
MLA Wu JT,et al."Tunable band structures of polycrystalline graphene by external and mismatch strains".Acta Mechanica Sinica 28.6(2012):1539-1544.
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