Thermal conductivity of single-layer MoS2: A comparative study between 1H and 1T′ phases

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.