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We study the thermoelectric properties of bulk and monolayer MoSe 2 and WSe 2 by first-principles calculations and semiclassical Boltzmann transport theory. The lattice thermal conductivity is calculated using the self-consistent iterative approach as well as the single-mode relaxation time approximation. The acoustical and optical contributions to the lattice thermal conductivity are evaluated along with the influence of the phonon mean free path. The employed methodology enables a quantitative comparison of the thermoelectric properties of transition-metal dichalcogenides. In particular, WSe 2 is found to be superior to MoSe 2 for thermoelectric applications.
Kumar et al. (Thu,) studied this question.