Institute of Structural Mechanics, Bauhaus-University Weimar, Marienstr. 15, D-99423 Weimar, Germany.
Sci Rep. 2013;3:2209. doi: 10.1038/srep02209.
We investigate the thermal conductivity in the armchair and zigzag MoS2 nanoribbons, by combining the non-equilibrium Green's function approach and the first-principles method. A strong orientation dependence is observed in the thermal conductivity. Particularly, the thermal conductivity for the armchair MoS2 nanoribbon is about 673.6 Wm(-1) K(-1) in the armchair nanoribbon, and 841.1 Wm(-1) K(-1) in the zigzag nanoribbon at room temperature. By calculating the Caroli transmission, we disclose the underlying mechanism for this strong orientation dependence to be the fewer phonon transport channels in the armchair MoS2 nanoribbon in the frequency range of [150, 200] cm(-1). Through the scaling of the phonon dispersion, we further illustrate that the thermal conductivity calculated for the MoS2 nanoribbon is esentially in consistent with the superior thermal conductivity found for graphene.
我们通过结合非平衡格林函数方法和第一性原理方法来研究扶手椅型和锯齿型 MoS2 纳米带的热导率。我们发现热导率具有很强的各向异性。具体来说，在室温下，扶手椅型 MoS2 纳米带的热导率约为 673.6 Wm(-1) K(-1)，而锯齿型纳米带的热导率约为 841.1 Wm(-1) K(-1)。通过计算卡罗利输运，我们揭示了这种强各向异性的潜在机制，即扶手椅型 MoS2 纳米带在 [150, 200] cm(-1) 的频率范围内具有较少的声子输运通道。通过声子色散的缩放，我们进一步说明，对于 MoS2 纳米带的热导率计算与石墨烯中发现的优越热导率基本一致。
