期刊
PHYSICAL REVIEW B
卷 79, 期 24, 页码 -出版社
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevB.79.245117
关键词
density functional theory; electronic density of states; electronic structure; energy gap; graphene; hydrogen; impurity states; vacancies (crystal); valence bands; wide band gap semiconductors
资金
- ANR PNANO [ANR-06-NANO-053-02, ANR-BLAN07-1-186138]
Using the GW approximation, we study the electronic structure of the recently synthesized hydrogenated graphene, named graphane. For both conformations, the minimum band gap is found to be direct at the Gamma point, and it has a value of 5.4 eV in the stable chair conformation, where H atoms attach C atoms alternatively on opposite sides of the two-dimensional carbon network. In the metastable boat conformation the energy gap is 4.9 eV. Then, using a supercell approach, the electronic structure of graphane was modified by introducing either a hydroxyl group or an H vacancy. In this last case, an impurity state appears at about 2 eV above the valence-band maximum.
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