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

Abstract The potential for thermoelectric applications of two-dimensional materials is quite promising. Using ab - initio calculations, we have investigated the electronic band structure, phonon band structure, electronic density of states, and phonon density of states 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 (2015 Phys. Rev. B 91 235123). Within this model, by using inputs from density functional theory 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 Boltzmann transport equation within a constant relaxation time framework.