Thermal Conductivity Modulation and Phonon Transport Mechanisms of MoS2-MoSe2 Heterostructure

XD Zhang and YT Jiang and ZG Zhang and L Hao and HX Tian and SY Li and BW Guo and CX Zhou and CH Dong, JOURNAL OF THERMAL SCIENCE, 34, 1408-1416 (2025).

DOI: 10.1007/s11630-025-2116-3

The regulation of interlayer van der Waals forces and the engineering of heterostructures represent effective strategies to reduce the thermal conductivity and improve the thermoelectric performance of materials. In this study, molecular dynamics simulations and the density functional theory were employed to study the thermal conductivity of bilayer MoSe2, bilayer MoS2, and MoS2-MoSe2 heterostructures. The analysis of thermal conductivity indicates that an increase in van der Waals forces results in a reduction of thermal conductivities in both bilayer MoSe2 and MoS2. Interestingly, for the MoS2-MoSe2 heterostructure, the thermal conductivity initially increases and then decreases with growing van der Waals forces. Among the structures studied, bilayer MoSe2 exhibits the highest thermal conductivity, followed by the MoS2-MoSe2 heterostructure, and then bilayer MoS2. The major factors affecting heat transfer, including heat capacity, phonon group velocity, and phonon lifetime, demonstrate a positive correlation with thermal conductivity. Additionally, it is observed that MoS2 has a more pronounced impact on the heterostructure compared to MoSe2.

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