Release Time:2019-03-09  Hits:

Indexed by: Journal Article

Date of Publication: 2011-03-03

Journal: JOURNAL OF PHYSICAL CHEMISTRY C

Included Journals: EI、SCIE、Scopus

Volume: 115

Issue: 8

Page Number: 3236-3242

ISSN: 1932-7447

Abstract: 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.