Band Gap Tuning of Hydrogenated Graphene: H Coverage and Configuration Dependence

被引：165

作者：

Gao, Haili ^{[1
,2
]}

Wang, Lu ^{[1
,2
]}

Zhao, Jijun ^{[1
,2
]}

Ding, Feng ^{[3
]}

Lu, Jianping ^{[4
]}

机构：

[1] Dalian Univ Technol, Key Lab Mat Modificat Laser Ion & Electron Beams, Minist Educ, Dalian 116024, Peoples R China

[2] Dalian Univ Technol, Coll Adv Sci & Technol, Dalian 116024, Peoples R China

[3] Hong Kong Polytech Univ, Inst Text & Clothing, Kowloon, Hong Kong, Peoples R China

[4] Univ N Carolina, Dept Phys & Astron, Chapel Hill, NC 27599 USA

来源：

JOURNAL OF PHYSICAL CHEMISTRY C | 2011年 / 115卷 / 08期

关键词：

REVERSIBLE HYDROGENATION; BASAL-PLANE; GRAPHANE; MOLECULES; CARBON;

D O I：

10.1021/jp1094454

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

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.

引用

页码：3236 / 3242

页数：7

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