A direct approach to calculate the temperature dependence of the electronic relaxation time in 2D semiconductors from Boltzmann transport theory

Abstract

We devise a simple heuristic method for obtaining the relaxation time and electrical conductivity dependence on the temperature of carriers in 2D semiconductors. The approach is computationally straightforward. It relies on the BoltzTraP algorithm (from the Boltzmann transport equation), on a direct fitting procedure, and on a proper scaling at a reference temperature. The approach provides a good estimate for the figure of merit ZT, an important characterization of thermoelectricity in materials. We employ our approach to analyze promising 2D systems for thermoelectric applications, namely, nitrogenated holey graphene (NHG), boron-doped NHG, and tungsten disulfide 2D-[Formula: see text]. In all these cases, our results agree with computationally expensive calculations available in the literature at a fraction of the computing time.