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论文类型：期刊论文

发表时间：2012-09-01

发表刊物：JOURNAL OF APPLIED PHYSICS

收录刊物：SCIE、EI、Scopus

卷号：112

期号：5

ISSN号：0021-8979

摘要：The electronic and transport properties of graphene grain boundaries (GBs) are studied using density functional theory and nonequilibrium Green's function method. Most GBs preserve the semi-metal properties of perfect graphene; however, some GBs can open a moderate band gap up to 0.5 eV, which provides a potential way for band engineering of graphene-based materials. Nonequilibrium calculations of transmission coefficients showed that the conduction channels for transport electrons at Fermi level can be totally blocked or reduced due to existence of GBs. Moreover, the detailed defect arrangements have some influence on the transport behavior of graphene GBs. (C) 2012 American Institute of Physics. [http://dx.doi.org/10.1063/1.4751330]