Oxygen density dependent band gap of reduced graphene oxide

被引：155
作者：
Huang, Haiming [1 ]
Li, Zhibing [1 ]
She, Juncong [1 ]
Wang, Weiliang [1 ]
机构：
[1] Sun Yat Sen Univ, State Key Lab Optoelect Mat & Technol, Sch Phys & Engn, Guangzhou 510275, Guangdong, Peoples R China
来源：
JOURNAL OF APPLIED PHYSICS | 2012年 / 111卷 / 05期
基金：
中国国家自然科学基金;
关键词：
GENERALIZED GRADIENT APPROXIMATION; MICROWAVE-ASSISTED SYNTHESIS; TOTAL-ENERGY CALCULATIONS; PHOTOCATALYTIC REDUCTION; GRAPHITE; TRANSPARENT; COMPOSITE;
D O I：
10.1063/1.3694665
中图分类号：
O59 [应用物理学];
学科分类号：
摘要：
We investigated the stability of reduced graphene oxide for oxygen density ranging from 6.25% to 50% with the density functional theory and found the most, the second most, and the third most stable oxygen configurations. The effect of relaxation of lattice on the electronic properties is found to be negligible for low O coverage and crucial for higher O coverage, respectively. The densities of states and the band gaps were calculated. The bandgap is found to be a non-monotonic function of oxygen density, with minima at O/C = 11.1% and 25%. (C) 2012 American Institute of Physics. [http://dx.doi.org/10.1063/1.3694665]
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页数：4
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