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.

References in corpus (8)

• Two Dimensional Atomic Crystals
• Valley polarization in MoS2 monolayers by optical pumping
• Optical signature of symmetry variations and spin-valley coupling in atomically thin tungsten dichalcogenides
• k.p theory for two-dimensional transition metal dichalcogenide semiconductors
• Robust optical emission polarization in MoS2 monolayers through selective valley excitation
• Electronic properties of single-layer and multilayer transition metal dichalcogenides $M{X}_2$ ($M=$ Mo, W and $X=$ S, Se)
• First-principles theory of field-effect doping in transition-metal dichalcogenides: Structural properties, electronic structure, Hall coefficient, and electrical conductivity
• Effect of Point Defects on the Optical and Transport Properties of MoS2 and WS2

Cited by in corpus (5)

• Band filling and cross quantum capacitance in ion gated semiconducting transition metal dichalcogenide monolayers
• Electronic localization in twisted bilayer MoS${}_2$ with small rotation angle
• Symmetry and Control of Spin-Scattering Processes in Two-Dimensional Transition Metal Dichalcogenides
• 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