Ab-initio transport model to study the thermoelectric performance of MoS2, MoSe2, and WS2 monolayers by using Boltzmann Transport Equation.

The potential for thermoelectric applications of two-dimensional (2D) materials is quite promising. Using ab-initio calculations, we have investigated the electronic band structure, phonon band structure, electronic density of states (DOS), and phonon density of state (PDOS) of monolayers MoS 2 , MoSe 2 , and WS 2 . In order to compute the thermoelectric properties of monolayers MoS 2 , MoSe 2 , and WS 2 , we used the ab-initio model suggested by Faghaninia et al. "Phys. Rev. B 91, 235123 (2015)". Within this model, by using inputs from density functional theory (DFT) and considering all relevant elastic and inelastic scattering mechanisms, we have calculated the thermoelectric properties of monolayers MoS 2 , MoSe 2 , and WS 2 over various ranges of temperature (T) and carrier concentration (n). The obtained results of Seebeck coefficients (S) and Figure of merit (ZT) at T = 300 K for both n/p-types of monolayers MoS 2 , MoSe 2 , and WS 2 are in good agreement with the findings obtained by other models using the BTE within a constant relaxation time framework.