Effect Of Monolayer Supports On The Electronic Structure Of Single-Layer Mos2

Abstract

We present results of density functional theory based calculations of the electronic structure of a single-layer of MoS2 , as modified by three different single-layer materials used as support: hexagonal boron nitride (h-BN), graphene, and silicene, using the local density approximation (LDA), on the one hand, and a functional that explicitly includes van der Waals interactions (optB88-vdW), on the other hand. Because the lattice mismatch between the primitive cell of MoS2 and those of the supports is large, calculations are performed with as large a supercell as computationally feasible, so as to reduce the incommensurability between lattices. Even though van der Waals interactions are expected to play an important role in the binding between MoS2 , and h-BN and graphene, we find that the band structure and related conclusions obtained by optB88-vdW and LDA are quite similar for the three heterostructures considered here. Single-layer MoS2 interacts weakly with h-BN and graphene, while covalent bonds are formed with silicene. Detailed analysis of the electronic density of states also indicates little effect of h-BN and graphene, while silicene severely modifies it by introducing additional states within the band gap. Furthermore, adsorption on graphene brings the conduction bands of MoS2 down to the Fermi level of graphene as a result of charge transfer from graphene to MoS2 , while adsorption on silicene shifts both valence and conduction bands towards the Fermi level, in addition to inducing a gap of ∼50 meV in silicene itself.

Publication Date

3-10-2015

Publication Title

IOP Conference Series: Materials Science and Engineering

Volume

76

Issue

1

Document Type

Article; Proceedings Paper

Personal Identifier

scopus

DOI Link

https://doi.org/10.1088/1757-899X/76/1/012011

Socpus ID

84984914633 (Scopus)

Source API URL

https://api.elsevier.com/content/abstract/scopus_id/84984914633

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