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Probe Type II Band Alignment in One-Dimensional Van Der Waals Heterostructures Using First-Principles Calculations
Published on: October 12, 2019
First-principles calculations of thermal transport properties in MoS2/MoSe2 bilayer heterostructure
Jiang-Jiang Ma1, Jing-Jing Zheng2, Xue-Liang Zhu3
1Institute 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.
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.
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