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Li, XD; Yu, S; Wu, SQ; Wen, YH; Zhou, S; Zhu, ZZ; Zhu, ZZ (reprint author), Xiamen Univ, Dept Phys, Xiamen 361005, Peoples R China.
Structural and Electronic Properties of Superlattice Composed of Graphene and Monolayer MoS2
发表期刊JOURNAL OF PHYSICAL CHEMISTRY C
语种英语
关键词Total-energy Calculations Lithium Ion Batteries Wave Basis-set Band-gap Electrochemical Performances Magnetic-properties Bilayer Graphene State
摘要Hybrid systems consisting of graphene and various two-dimensional materials would provide more opportunities for achieving desired electronic and optoelectronic properties. Here, we focus on a superlattice composed of graphene and monolayer MoS2. The geometric and electronic structures of the superlattice have been studied by using density functional theory. The possible stacking models, which are classified into four types, are considered. Our results revealed that all the models of graphene/MoS2 superlattices exhibit metallic electronic properties. Small band gaps are opened up at the K-point of the Brillouin zone for all the four structural models. Furthermore, a small amount of charge transfer from the graphene layer to the intermediate region of C-S layers is found. The band structure and the charge transfer together with the buckling distortion of the graphene layer in the superlattice indicate that the interaction between the stacking sheets in the superlattice is more than just the van der Waals interaction.
2013
ISSN1932-7447
卷号117期号:29页码:15347-15353
学科领域Physics
收录类别SCI
项目资助者National 973 Program of China [2011CB935903]; National Natural Science Foundation of China [11004165, 21233004] ; National 973 Program of China [2011CB935903]; National Natural Science Foundation of China [11004165, 21233004] ; National 973 Program of China [2011CB935903]; National Natural Science Foundation of China [11004165, 21233004] ; National 973 Program of China [2011CB935903]; National Natural Science Foundation of China [11004165, 21233004]
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被引频次:62[WOS]   [WOS记录]     [WOS相关记录]
文献类型期刊论文
条目标识符http://ir.itp.ac.cn/handle/311006/15317
专题理论物理所科研产出_SCI论文
通讯作者Zhu, ZZ (reprint author), Xiamen Univ, Dept Phys, Xiamen 361005, Peoples R China.
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GB/T 7714
Li, XD,Yu, S,Wu, SQ,et al. Structural and Electronic Properties of Superlattice Composed of Graphene and Monolayer MoS2[J]. JOURNAL OF PHYSICAL CHEMISTRY C,2013,117(29):15347-15353.
APA Li, XD.,Yu, S.,Wu, SQ.,Wen, YH.,Zhou, S.,...&Zhu, ZZ .(2013).Structural and Electronic Properties of Superlattice Composed of Graphene and Monolayer MoS2.JOURNAL OF PHYSICAL CHEMISTRY C,117(29),15347-15353.
MLA Li, XD,et al."Structural and Electronic Properties of Superlattice Composed of Graphene and Monolayer MoS2".JOURNAL OF PHYSICAL CHEMISTRY C 117.29(2013):15347-15353.
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