A tight-binding model for MoS2 monolayers. (24th August 2015)

• Record Type: Journal Article
• Authors: Ridolfi, E; Le, D; Rahman, T S; Mucciolo, E R; Lewenkopf, C H
• Is Part Of: Journal of physics. Volume 27:Number 36(2015)
• Publication Date: 2015-08-24
• Subjects: MoS2 -- band structure -- tight-binding model -- transition metal dichalcogenides; Condensed matter -- Periodicals; Matière condensée -- Périodiques; Vaste stoffen; Vloeistoffen; Natuurkunde; Electronic journals; Computer network resources; 530.4105
• DOI: 10.1088/0953-8984/27/36/365501
• Languages: English
• ISSNs: 0953-8984

Abstract

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.