Mora-Barzaga, G., Valencia, F. J., Carrasco, M. I., González, R. I., Parlanti, M. G., Miranda, E. N., & Bringa, E. M. (2022). Enhancing the Thermal Conductivity of Amorphous Carbon with Nanowires and Nanotubes. Nanomaterials, 12(16), 2835. https://doi.org/10.3390/nano12162835

Abstract: The thermal conductivity of nanostructures can be obtained using atomistic classical Molecular Dynamics (MD) simulations, particularly for semiconductors where there is no significant contribution from electrons to thermal conduction. In this work, we obtain and analyze the thermal conductivity of amorphous carbon (aC) nanowires (NW) with a 2 nm radius and aC nanotubes (NT) with 0.5, 1 and 1.3 nm internal radii and a 2 nm external radius. The behavior of thermal conductivity with internal radii, temperature and density (related to different levels of 𝑠𝑝3 hybridization), is compared with experimental results from the literature. Reasonable agreement is found between our modeling results and the experiments for aC films. In addition, in our simulations, the bulk conductivity is lower than the NW conductivity, which in turn is lower than the NT conductivity. NTs thermal conductivity can be tailored as a function of the wall thickness, which surprisingly increases when the wall thickness decreases. While the vibrational density of states (VDOS) is similar for bulk, NW and NT, the elastic modulus is sensitive to the geometrical parameters, which can explain the enhanced thermal conductivity observed for the simulated nanostructures.