Graphene adhesion on MoS2 monolayer: An ab initio study

被引：361

作者：

Ma, Yandong ^{[1
]}

Dai, Ying ^{[1
]}

Guo, Meng ^{[1
]}

Niu, Chengwang ^{[1
]}

Huang, Baibiao ^{[1
]}

机构：

[1] Shandong Univ, Sch Phys, State Key Lab Crystal Mat, Jinan 250100, Peoples R China

来源：

NANOSCALE | 2011年 / 3卷 / 09期

基金：

中国国家自然科学基金;

关键词：

TOTAL-ENERGY CALCULATIONS; LITHIUM ION BATTERIES; WAVE BASIS-SET; STATE;

D O I：

10.1039/c1nr10577a

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

The geometric and electronic structures of graphene adsorption on MoS2 monolayer have been studied by using density functional theory. It is found that graphene is bound to MoS2 with an interlayer spacing of 3.32 angstrom and with a binding energy of -23 meV per C atom irrespective of adsorption arrangement, indicating a weak interaction between graphene and MoS2. A detailed analysis of the electronic structure indicates that the nearly linear band dispersion relation of graphene can be preserved in MoS2/graphene hybrid accompanied by a small band-gap (2 meV) opening due to the variation of on-site energy induced by MoS2. These findings are useful complement to experimental studies of this new synthesize system and suggest a new route to facilitate the design of devices where both finite band-gap and high carrier mobility are needed.

引用

页码：3883 / 3887

页数：5

共 37 条

[1] GROUND-STATE OF THE ELECTRON-GAS BY A STOCHASTIC METHOD [J].

CEPERLEY, DM ;

ALDER, BJ .

PHYSICAL REVIEW LETTERS, 1980, 45 (07) :566-569

[2] L-Cysteine-Assisted Synthesis of Layered MoS2/Graphene Composites with Excellent Electrochemical Performances for Lithium Ion Batteries [J].

Chang, Kun ;

Chen, Weixiang .

ACS NANO, 2011, 5 (06) :4720-4728

[3] In situ synthesis of MoS2/graphene nanosheet composites with extraordinarily high electrochemical performance for lithium ion batteries [J].

Chang, Kun ;

Chen, Weixiang .

CHEMICAL COMMUNICATIONS, 2011, 47 (14) :4252-4254

[4] Two-Dimensional Nanosheets Produced by Liquid Exfoliation of Layered Materials [J].

Coleman, Jonathan N. ;

Lotya, Mustafa ;

O'Neill, Arlene ;

Bergin, Shane D. ;

King, Paul J. ;

Khan, Umar ;

Young, Karen ;

Gaucher, Alexandre ;

De, Sukanta ;

Smith, Ronan J. ;

Shvets, Igor V. ;

Arora, Sunil K. ;

Stanton, George ;

Kim, Hye-Young ;

Lee, Kangho ;

Kim, Gyu Tae ;

Duesberg, Georg S. ;

Hallam, Toby ;

Boland, John J. ;

Wang, Jing Jing ;

Donegan, John F. ;

Grunlan, Jaime C. ;

Moriarty, Gregory ;

Shmeliov, Aleksey ;

Nicholls, Rebecca J. ;

Perkins, James M. ;

Grieveson, Eleanor M. ;

Theuwissen, Koenraad ;

McComb, David W. ;

Nellist, Peter D. ;

Nicolosi, Valeria .

SCIENCE, 2011, 331 (6017) :568-571

[5] Semiconducting Electronic Property of Graphene Adsorbed on (0001) Surfaces of SiO2 [J].

Cuong, Nguyen Thanh ;

Otani, Minoru ;

Okada, Susumu .

PHYSICAL REVIEW LETTERS, 2011, 106 (10)

[6] Structure and Electronic Properties of Graphene Nanoislands on Co(0001) [J].

Eom, Daejin ;

Prezzi, Deborah ;

Rim, Kwang Taeg ;

Zhou, Hui ;

Lefenfeld, Michael ;

Xiao, Shengxiong ;

Nuckolls, Colin ;

Hybertsen, Mark S. ;

Heinz, Tony F. ;

Flynn, George W. .

NANO LETTERS, 2009, 9 (08) :2844-2848

[7] Tunable electronic structures of graphene/boron nitride heterobilayers [J].

Fan, Yingcai ;

Zhao, Mingwen ;

Wang, Zhenhai ;

Zhang, Xuejuan ;

Zhang, Hongyu .

APPLIED PHYSICS LETTERS, 2011, 98 (08)

[8] Atomic structure of monolayer graphite formed on Ni(111) [J].

Gamo, Y ;

Nagashima, A ;

Wakabayashi, M ;

Terai, M ;

Oshima, C .

SURFACE SCIENCE, 1997, 374 (1-3) :61-64

[9] Epitaxial growth and structural property of graphene on Pt(111) [J].

Gao, M. ;

Pan, Y. ;

Huang, L. ;

Hu, H. ;

Zhang, L. Z. ;

Guo, H. M. ;

Du, S. X. ;

Gao, H. -J. .

APPLIED PHYSICS LETTERS, 2011, 98 (03)

[10] The rise of graphene [J].

Geim, A. K. ;

Novoselov, K. S. .

NATURE MATERIALS, 2007, 6 (03) :183-191

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