Structures and electronic properties of oxidized graphene from first-principles study

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	Structures and electronic properties of oxidized graphene from first-principles study
	Zhang, Yang ; Fang, Dang-Qi ; Zhang, Sheng-Li ; Wen, Yu-Hua ; Zhu, Zi-Zhong ; Wen YH(文玉华) ; Zhu ZZ(朱梓忠)
刊名	http://dx.doi.org/10.1209/0295-5075/105/37005
	2014
关键词	TOTAL-ENERGY CALCULATIONS AUGMENTED-WAVE METHOD ELASTIC BAND METHOD EPITAXIAL GRAPHENE GRAPHITE OXIDE SADDLE-POINTS BASIS-SET MOLECULES SURFACE PATHS
英文摘要	National Natural Science Foundation of China [11204232, 11074196, 51271156]; Natural Science Foundation of Fujian Province of China [2013J06002]; Xi'an Jiaotong University.; First-principles calculations have been employed to investigate structures and electronic properties of oxidized graphene. Based on the calculations of binding energy, the stable configurations of single and double O atoms adsorbed on graphene have been firstly explored. Subsequently, two types of geometrical structures of oxidized graphenes with O/C ratio of 1/2 have been discovered, and both exhibit rectangular symmetries with all C atoms in sp(3) hybridizations. By using ab initio molecular-dynamics simulations, it is demonstrated that these oxidized graphenes could be maintained at room temperature. Besides, electronic band structures show that both two oxidized graphenes are semiconductors with wide direct band gaps at the Gamma-point. The characteristics of atomic orbital contributions at valence band maximum and conduction band minimum have been analyzed. Our study suggests the possibility of opening a band gap of graphene by oxidizations and may provide the ground state of oxidized graphene. Copyright (c) EPLA, 2014
语种	英语
出版者	EPL ASSOCIATION, EUROPEAN PHYSICAL SOCIETY
内容类型	期刊论文
源URL	[http://dspace.xmu.edu.cn/handle/2288/92067]
专题	物理技术－已发表论文
推荐引用方式 GB/T 7714	Zhang, Yang,Fang, Dang-Qi,Zhang, Sheng-Li,et al. Structures and electronic properties of oxidized graphene from first-principles study[J]. http://dx.doi.org/10.1209/0295-5075/105/37005,2014.
APA	Zhang, Yang.,Fang, Dang-Qi.,Zhang, Sheng-Li.,Wen, Yu-Hua.,Zhu, Zi-Zhong.,...&朱梓忠.(2014).Structures and electronic properties of oxidized graphene from first-principles study.http://dx.doi.org/10.1209/0295-5075/105/37005.
MLA	Zhang, Yang,et al."Structures and electronic properties of oxidized graphene from first-principles study".http://dx.doi.org/10.1209/0295-5075/105/37005 (2014).