Thermal conductivity of single-layer MoS2: A comparative study between 1H and 1T ' phases

C Zhang and CX Wang and T Rabczuk, PHYSICA E-LOW-DIMENSIONAL SYSTEMS & NANOSTRUCTURES, 103, 294-299 (2018).

DOI: 10.1016/j.physe.2018.06.007

We perform molecular dynamic simulations to investigate the thermal conductivity of Single-Layer 1H-MoS2 (1H-SLMoS2) and Single-Layer 1T'-MoS2 (1T'-SLMoS2), including the size, temperature, and strain effects. (1) For the size effect, the thermal conductivity of both 1H- SLMoS2 and 1T'-SLMoS2 increases with increasing length, while the thermal conductivity is insensitive to the width of the sample. The thermal conductivity of 1H-SLMoS2 is slightly smaller than the 1T'-SLMoS2 of the same size. (2) For the temperature effect, our simulation results show that the thermal conductivity of both 1H-SLMoS2 and 1T'-SLMoS2 decrease with increasing temperature. (3) For the strain effect, we find that the mechanical strain has different effects on the thermal conductivity of the 1H-SLMoS2 and 1T'-SLMoS2. More specifically, the thermal conductivity decreases with increasing tensile strain for 1T'-SLMoS2, but the mechanical strain has weak effects on the thermal conductivity of the 1H-SLMoS2.

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