史俊杰
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史俊杰
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论文成果
Band Gap Opening of Graphene by Forming Heterojunctions with 2D Carbonitrides Nitrogenated Holey Graphene, g-C3N4, and g-CN: Electric Field Effect
发布时间：2020-06-08点击次数：
影响因子：
0.0
DOI码：
10.1021/acs.jpcc.6b03308
发表刊物：
J. Phys. Chem. C
摘要：
To solve a challenging issue, i.e., the gap opening of graphene, we designed several heterojunctions of graphene and other two-dimensional carbonitride materials with natural holes in their monolayers, namely, nitrogenated holey graphene (NHG), g-C3N4, and g-CN, to destroy graphene’s sublattice symmetry and we investigated their electronic structures by first-principles calculations, in which the external electric field effect was also considered. We found that the heterojunctions, except for that with g-CN, have a direct band gap and that their important band edge states are dominated mainly by their graphene layer. The electric field can open band gaps and reduce the effective mass of electron and hole. The graphene/NHG has a large band gap (186.6 meV) and electron effective mass, which can be reduced from 1.31 to 0.014 m0 by applying an electric field of 0.4 V/Å. The NHG/graphene/NHG has the largest band gap of 250.7 meV among all of the graphene-based heterojunctions. The band gap of g-C3N4/graphene/g-C3N4 can be enlarged from 76.8 to 85.5 meV by applying a perpendicular electric field (0.6 V/Å). Interestingly, the external electric field can also convert the indirect band gap of graphene/g-CN into a direct one of 83.3 meV. Our results are useful for fast graphene-based nano-optoelectronic devices.
论文类型：
期刊论文
学科门类：
理学
一级学科：
物理学
卷号：
120
期号：
20
页面范围：
11299–11305
是否译文：
否
发表时间：
2016-05-09
收录刊物：
SCI
附件：