Roughness and amorphization impact on thermal conductivity of nanofilms and nanowires: Making atomistic modeling more realistic
M Verdier and D Lacroix and K Termentzidis, JOURNAL OF APPLIED PHYSICS, 126, 164305 (2019).
In this work, the impact of roughness and amorphization on the effective thermal conductivity of silicon nanofilms and nanowires is studied with atomistic simulations. The discrepancy between simulations and experimental measurements shows that it is necessary to consider realistic roughness and amorphization to reach an agreement. We show that subnanometric roughness and specific correlation length can reduce thermal transport by a factor of two in both nanofilms and nanowires; in addition, this reduction is even more pronounced than the one related to the existence of native oxides or amorphous phases on nanostructure edges. Furthermore, an interfacial thermal resistance parallel to the heat flux is observed. This thermal resistance is increasing upon the increase of the amorphous shell thickness, reaching a maximum value for thickness of 6 nm. Our findings could improve the strategy to elaborate nanomaterials with enhanced thermoelectric efficiency by tuning thermal conductivity through the engineering of surfaces. Published under license by AIP Publishing.
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