Please use this identifier to cite or link to this item: http://hdl.handle.net/10397/20173
Title: Band gap tuning of hydrogenated graphene : H coverage and configuration dependence
Authors: Gao, H
Wang, L
Zhao, J
Ding, F 
Lu, J
Issue Date: 2011
Publisher: American Chemical Society
Source: Journal of physical chemistry C, 2011, v. 115, no. 8, p. 3236-3242 How to cite?
Journal: Journal of physical chemistry C 
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.
URI: http://hdl.handle.net/10397/20173
ISSN: 1932-7447
EISSN: 1932-7455
DOI: 10.1021/jp1094454
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