期刊
CHEMISTRY OF MATERIALS
卷 27, 期 4, 页码 1278-1284出版社
AMER CHEMICAL SOC
DOI: 10.1021/cm504244b
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- King Abdullah University of Science and Technology (KAUST)
We 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.
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