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

TL;DR

This paper develops a tight-binding model with Slater-Koster parameters that accurately replicates the electronic band structure and orbital characteristics of monolayer transition metal dichalcogenides, enabling efficient property calculations.

Contribution

It introduces a set of Slater-Koster parameters for a tight-binding model fitted to ab initio data, capturing the complex electronic structure of MX₂ monolayers.

Findings

The tight-binding model accurately reproduces ab initio band structures.

The model captures the orbital contributions to valence and conduction bands.

Optical conductivity calculations align with experimental expectations.

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.