Ab-initio transport model to study the thermoelectric performance of MoS2, MoSe2, and WS2monolayers by using Boltzmann transport equation

Shweta Kumari; Sandeep Kumar; Surender Pratap; Shrishail S Kubakaddi

doi:10.1088/1361-648X/ad4225

Ab-initio transport model to study the thermoelectric performance of MoS₂, MoSe₂, and WS₂monolayers by using Boltzmann transport equation

J Phys Condens Matter. 2024 May 7;36(31). doi: 10.1088/1361-648X/ad4225.

Authors

Shweta Kumari¹, Sandeep Kumar¹, Surender Pratap¹, Shrishail S Kubakaddi²

Affiliations

¹ Department of Physics & Astronomical Science, Central University of Himachal Pradesh, Kangra 176206, Himachal Pradesh, India.
² Department of Physics, K.L.E. Technological University, Hubballi 580 031, Karnataka, India.

PMID: 38653314
DOI: 10.1088/1361-648X/ad4225

Abstract

The potential for thermoelectric applications of two-dimensional materials is quite promising. Usingab-initiocalculations, we have investigated the electronic band structure, phonon band structure, electronic density of states, and phonon density of states of monolayers MoS₂, MoSe₂, and WS₂. In order to compute the thermoelectric properties of monolayers MoS₂, MoSe₂, and WS₂, we used theab-initiomodel suggested by Faghaniniaet al(2015Phys. Rev.B91235123). 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 MoS₂, MoSe₂, and WS₂over various ranges of temperature (T) and carrier concentration (n). The obtained results of Seebeck coefficients (S) and figure of merit (ZT) atT= 300 K for bothn/p-types of monolayers MoS₂, MoSe₂, and WS₂are in good agreement with the findings obtained by other models using the Boltzmann transport equation within a constant relaxation time framework.

Keywords: MoS2; MoSe2; WS2; phonons; thermoelectric properties.