KAUST DepartmentPhysical Sciences and Engineering (PSE) Division
Materials Science and Engineering Program
Computational Physics and Materials Science (CPMS)
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AbstractWe study the thermoelectric properties of bulk and monolayer MoSe2 and WSe2 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, WSe2 is found to be superior to MoSe2 for thermoelectric applications.
SponsorsResearch reported in this publication was supported by the King Abdullah University of Science and Technology (KAUST).
PublisherAmerican Chemical Society (ACS)
JournalChemistry of Materials