KAUST DepartmentComputational Physics and Materials Science (CPMS)
Material Science and Engineering Program
Physical Science and Engineering (PSE) Division
Online Publication Date2015-02-05
Print Publication Date2015-02-24
Permanent link to this recordhttp://hdl.handle.net/10754/564065
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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.
CitationKumar, S., & Schwingenschlögl, U. (2015). Thermoelectric Response of Bulk and Monolayer MoSe2 and WSe2. Chemistry of Materials, 27(4), 1278–1284. doi:10.1021/cm504244b
SponsorsResearch reported in this publication was supported by the King Abdullah University of Science and Technology (KAUST).
PublisherAmerican Chemical Society (ACS)
JournalChemistry of Materials