Diameter-dependent thermal conductivity of ultrathin GaP nanowires: A molecular dynamics study

S Gireesan and P Torres and FX Alvarez and PA Bobbert, PHYSICAL REVIEW B, 101, 024307 (2020).

DOI: 10.1103/PhysRevB.101.024307

The diameter dependence of the thermal conductivity of nanowires is usually modeled using Matthiessen's rule, by putting the mean free path of phonons equal to the diameter d of the nanowire. This results in a thermal conductivity kappa that decreases with decreasing d, due to the increase in boundary scattering. Recent molecular dynamics studies of heat transport in thin silicon nanowires have shown a nonmonotonic diameter dependence of kappa, where a decrease with decreasing d is followed by an increase to a value of kappa exceeding the bulk thermal conductivity. This increase of kappa was explained by an increase of the importance of hydrodynamic transport effects in the thinner wires, where the normal scattering by phonon-phonon interaction increases, but the Umklapp scattering decreases Y. Zhou, X. Zhang, and M. Hu, Nano Lett. 17, 1269 (2017). Here, we study heat transport in thin nanowires of the compound semiconductor gallium-phosphide in the wurtzite crystal structure, using molecular dynamics simulations. A similar nonmonotonic d dependence of kappa is found as in silicon nanowires, but with a minimum in kappa occurring at a much larger diameter of d approximate to 8 nm instead of 2-3 nm.

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