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题名: Structural and Electronic Properties of Superlattice Composed of Graphene and Monolayer MoS2
作者: Li, XD ;  Yu, S ;  Wu, SQ ;  Wen, YH ;  Zhou, S ;  Zhu, ZZ
刊名: JOURNAL OF PHYSICAL CHEMISTRY C
出版日期: 2013
卷号: 117, 期号:29, 页码:15347-15353
关键词: TOTAL-ENERGY CALCULATIONS ;  LITHIUM ION BATTERIES ;  WAVE BASIS-SET ;  BAND-GAP ;  ELECTROCHEMICAL PERFORMANCES ;  MAGNETIC-PROPERTIES ;  BILAYER GRAPHENE ;  STATE
学科分类: Physics
通讯作者: Zhu, ZZ (reprint author), Xiamen Univ, Dept Phys, Xiamen 361005, Peoples R China.
部门归属: [Li, X. D.; Yu, S.; Wu, S. Q.; Wen, Y. H.; Zhu, Z. Z.] Xiamen Univ, Dept Phys, Xiamen 361005, Peoples R China; [Li, X. D.; Yu, S.; Wu, S. Q.; Wen, Y. H.; Zhu, Z. Z.] Xiamen Univ, Inst Theoret Phys & Astrophys, Xiamen 361005, Peoples R China; [Zhou, S.; Zhu, Z. Z.] Chinese Acad Sci, Inst Theoret Phys, State Key Lab Theoret Phys, Beijing 100080, Peoples R China; [Zhu, Z. Z.] Fujian Prov Key Lab Theoret & Computat Chem, Xiamen 361005, Peoples R China
英文摘要: 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.
资助者: National 973 Program of China [2011CB935903]; National Natural Science Foundation of China [11004165, 21233004]
收录类别: SCI
原文出处: 查看原文
语种: 英语
WOS记录号: WOS:000322503600054
Citation statistics: 
内容类型: 期刊论文
URI标识: http://ir.itp.ac.cn/handle/311006/15317
Appears in Collections:理论物理所2013年知识产出 _期刊论文

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Recommended Citation:
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.
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