A Density Functional Theory based study of Transition Metal Dichalcogenide - MoS2

Abstract

Density Functional Theory (DFT) is an indispensable method to predict and calculate the properties of materials based on quantum mechanical considerations. In this paper, structural, electronic and thermoelectric properties of two dimensional system of Transition Metal Dichalcogenide compound - MoS2 is simulated under Generalized Gradient Approximation (GGA) scheme based on Density Functional Theory (DFT) and Boltzmann transport equation. The electronic properties likethe energy band structure, density of states (DOS), projected density of states (PDOS) and total density of states (TDOS) have been accounted for monolayer MoS2. The energy density diagram states that Mo strongly contributes to the conduction region while S contributes in the valence region and the intercalated MoS2 compound has a direct band gap of 1.50 eV. The thermoelectric properties of monolayer MoS2 includes dependence of Seebeck coefficient(S), electrical conductivity(σ/τ), thermal conductivity(K), power factor(PF) and figure of merit(ZT) on electron chemical potential(μ) for temperature 300 K, 500 K and 700 K. The maximum value of figure of merit is around one and power factor ∼ 3.79x104 μW/K2m for 300 K temperature making it a promising thermoelectric material for Peltier coolers.