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

Jiang-Jiang Ma; Jing-Jing Zheng; Xue-Liang Zhu; Peng-Fei Liu; Wei-Dong Li; Bao-Tian Wang

doi:10.1039/c9cp01702j

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

Phys Chem Chem Phys. 2019 May 28;21(20):10442-10448. doi: 10.1039/c9cp01702j. Epub 2019 May 8.

Authors

Jiang-Jiang Ma¹, Jing-Jing Zheng², Xue-Liang Zhu³, Peng-Fei Liu³, Wei-Dong Li⁴, Bao-Tian Wang⁵

Affiliations

¹ Institute of Theoretical Physics, State Key Laboratory of Quantum Optics and Quantum Optics Devices, Shanxi University, Taiyuan 030006, China and Dongguan Neutron Science Center, Dongguan 523803, China and Shanxi Key Laboratory of Electromagnetic Protection Material and Technology, 33th Institute of China Electronics Technology Group Corporation, Taiyuan 030032, China.
² Institute of Theoretical Physics, State Key Laboratory of Quantum Optics and Quantum Optics Devices, Shanxi University, Taiyuan 030006, China and Dongguan Neutron Science Center, Dongguan 523803, China and Department of Physics, Taiyuan Normal University, Taiyuan 030031, China.
³ Dongguan Neutron Science Center, Dongguan 523803, China and Institute of High Energy Physics, Chinese Academy of Sciences (CAS), Beijing 100049, China. wangbt@ihep.ac.cn.
⁴ Institute of Theoretical Physics, State Key Laboratory of Quantum Optics and Quantum Optics Devices, Shanxi University, Taiyuan 030006, China.
⁵ Dongguan Neutron Science Center, Dongguan 523803, China and Institute of High Energy Physics, Chinese Academy of Sciences (CAS), Beijing 100049, China. wangbt@ihep.ac.cn and Collaborative Innovation Center of Extreme Optics, Shanxi University, Taiyuan 030006, China.

PMID: 31066395
DOI: 10.1039/c9cp01702j

Abstract

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.