A Tight-Binding Model For Mos2 Monolayers

Keywords

band structure; MoS2; tight-binding model; transition metal dichalcogenides

Abstract

We propose an accurate tight-binding parametrization for the band structure of MoS2 monolayers near the main energy gap. We introduce a generic and straightforward derivation for the band energies equations that could be employed for other monolayer dichalcogenides. A parametrization that includes spin-orbit coupling is also provided. The proposed set of model parameters reproduce both the correct orbital compositions and location of valence and conductance band in comparison with ab initio calculations. The model gives a suitable starting point for realistic large-scale atomistic electronic transport calculations.

Publication Date

9-16-2015

Publication Title

Journal of Physics Condensed Matter

Volume

27

Issue

36

Document Type

Article

Personal Identifier

scopus

DOI Link

https://doi.org/10.1088/0953-8984/27/36/365501

Socpus ID

84940416968 (Scopus)

Source API URL

https://api.elsevier.com/content/abstract/scopus_id/84940416968

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