First-principles calculations of thermal transport properties in MoS2/MoSe2 bilayer heterostructure

文献情報

出版日 2019-04-25

DOI 10.1039/C9CP01702J

インパクトファクター 3.676

著者

Wei-Dong Li

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要旨

Bilayer transition metal dichalcogenide heterostructures obtained by vertical stacking have attracted considerable attention because of their potential applications in thermoelectric and optoelectronics devices. The thermal transport behavior plays a pivotal role in assessing their functional performance. Here, we systematically investigate the thermal transport properties of the MoS2/MoSe2 bilayer heterostructure (MoS2/MoSe2-BH) by combining first-principles calculations and Boltzmann transport theory (BTE). The results show that the thermal conductivity of MoS2/MoSe2-BH at room temperature is 25.39 W m−1 K−1, which is in-between those of monolayer MoSe2 and MoS2. According to our calculated orbital-resolved phonon dispersion curves, Grüneisen parameters, phonon group velocity and relaxation time, we find that the acoustic and low-frequency optical branches below 172.65 cm−1 have strong coupling and contribute mainly to the lattice thermal conductivity. Compared with free standing monolayer MoS2 and MoSe2, the lattice thermal conductivity of MoS2/MoSe2-BH is influenced by the weak van der Waals interlayer interactions.

掲載誌

Physical Chemistry Chemical Physics

CiteScore: 5.5

自己引用率: 10.3%

年間論文数: 3036

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