Issue 9, 2011

Graphene adhesion on MoS2 monolayer: An ab initio study

Abstract

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 Å 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.

Graphical abstract: Graphene adhesion on MoS2 monolayer: An ab initio study

Article information

Article type
Paper
Submitted
06 Jun 2011
Accepted
18 Jul 2011
First published
10 Aug 2011

Nanoscale, 2011,3, 3883-3887

Graphene adhesion on MoS2 monolayer: An ab initio study

Y. Ma, Y. Dai, M. Guo, C. Niu and B. Huang, Nanoscale, 2011, 3, 3883 DOI: 10.1039/C1NR10577A

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