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发布时间：2019-03-09

论文类型：期刊论文

发表时间：2011-03-03

发表刊物：JOURNAL OF PHYSICAL CHEMISTRY C

收录刊物：EI、SCIE、Scopus

卷号：115

期号：8

页面范围：3236-3242

ISSN号：1932-7447

摘要：The electronic states of partially hydrogenated graphene (HG) structures are studied by the density functional theory calculations. Several types of HG configurations, including randomly removing of H pair, randomly removing individual H atoms, and ordered H pairs removal, are investigated. We find that the configurations with randomly removing H pairs are most energetically favorable. More interestingly, the band gap for such configurations decrease with H concentration and approaches zero around 67% H coverage. The ability to continuously tune the band gap of hydrogenated graphene from 0 to 4.66 eV by different H coverage provides a new pathway for engineering the electronic structure of graphene materials and enhances their applications in electronics and photonics.