期刊
PHYSICAL REVIEW B
卷 82, 期 3, 页码 -出版社
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevB.82.035416
关键词
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资金
- National Science Foundation of China
- Shanghai Institutions of Higher Learning
- U.S. Department of Energy [DE-AC36-08GO28308]
The structural and electronic properties of oxidized graphene are investigated on the basis of the genetic algorithm and density functional theory calculations. We find two new low-energy semiconducting phases of the fully oxidized graphene (C1O). In one phase, there is parallel epoxy pair chains running along the zigzag direction. In contrast, the ground-state phase with a slightly lower energy and a much larger band gap contains epoxy groups in three different ways: normal epoxy, unzipped epoxy, and epoxy pair. Interestingly, the C1O phase with the epoxy pair model has a lower conduction-band minimum than the Dirac point of graphene. For partially oxidized graphene, a phase separation between bare graphene and fully oxidized graphene is predicted.
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