Electronic band structure and thermoelectric properties of ternary SnSxSe2−x (x = 0,1,2)

Abstract

In this work, we present a thorough investigation of the electronic structure of layered metal dichalcogenides ternary SnSxSe2−x, where x = 0, 1, and 2. The calculations have been performed by the density functional theory (DFT), density functional perturbation theory (DFPT), and Boltzmann transport theory. It has been found that adding Sulfur to the structure leads to an increase in i) direct and indirect band gaps, ii) the Seebeck coefficient iii) the acoustic and optical branches iv) the power factor v) the lattice thermal conductivity. The thermoelectric properties are studied from the first principle for the whole series of compositions at the highest achievable n- and p-doping levels.