Ab-initio transport model to study the thermoelectric performance of MoS 2 , MoSe 2 , and WS 2 monolayers by using Boltzmann transport equation.

Autor: Kumari S; Department of Physics & Astronomical Science, Central University of Himachal Pradesh, Kangra 176206, Himachal Pradesh, India., Kumar S; Department of Physics & Astronomical Science, Central University of Himachal Pradesh, Kangra 176206, Himachal Pradesh, India., Pratap S; Department of Physics & Astronomical Science, Central University of Himachal Pradesh, Kangra 176206, Himachal Pradesh, India., Kubakaddi SS; Department of Physics, K.L.E. Technological University, Hubballi 580 031, Karnataka, India.
Jazyk: angličtina
Zdroj: Journal of physics. Condensed matter : an Institute of Physics journal [J Phys Condens Matter] 2024 May 07; Vol. 36 (31). Date of Electronic Publication: 2024 May 07.
DOI: 10.1088/1361-648X/ad4225
Abstrakt: 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.
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Databáze: MEDLINE
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