Electronic Band Structure of Transition Metal Dichalcogenides from Ab Initio and Slater-Koster Tight-Binding Model

Abstract

Semiconducting transition metal dichalcogenides present a complex electronic band structure with a rich orbital contribution to their valence and conduction bands. The possibility to consider the electronic states from a tight-binding model is highly useful for the calculation of many physical properties, for which first principle calculations are more demanding in computational terms when having a large number of atoms. Here, we present a set of Slater-Koster parameters for a tight-binding model that accurately reproduce the structure and the orbital character of the valence and conduction bands of single layer MX${}_2$, where M = Mo,Wand X = S, Se. The fit of the analytical tight-binding Hamiltonian is done based on band structure from ab initio calculations. The model is used to calculate the optical conductivity of the different compounds from the Kubo formula.

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• On the importance of electron-electron and electron-phonon scatterings and energy renormalizations during carrier relaxation in monolayer transition-metal dichalcogenides
• Decoding the DC and optical conductivities of disordered MoS${}_2$ films: an inverse problem
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• Optical valleytronics of impurity states in two-dimensional Dirac materials
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• Impurity-band optical transitions in two-dimensional Dirac materials under strain-induced synthetic magnetic field