Molecular dynamics study on heat transport from single-walled carbon nanotubes to Si substrate

• Published in: Physics letters. A Vol. 379; no. 4; pp. 382 - 388
• Main Authors: Feng, Ya, Zhu, Jie, Tang, Da-Wei
• Format: Journal Article
• Language: English
• Published: Elsevier B.V 06.02.2015
• Subjects: Dynamical systems; Interfacial thermal conductance; Intrinsic thermal conductivity; Molecular dynamics; Silicon; Silicon substrates; Simulation; Single wall carbon nanotubes; Solid state physics; SWNT; Thermal conductivity; Transport; Intrinsic thermal conductivity; Molecular dynamics; Interfacial thermal conductance; SWNT
• ISSN: 0375-9601; 1873-2429
• DOI: 10.1016/j.physleta.2014.11.045

In this paper, non-equilibrium molecular dynamics simulations were performed to investigate the heat transport between a vertically aligned single-walled carbon nanotube (SWNT) and Si substrate, to find out the influence of temperature and system sizes, including diameter and length of SWNT and measurements of substrate. Results revealed that high temperature hindered heat transport in SWNT itself but was a beneficial stimulus for heat transport at interface of SWNT and Si. Furthermore, the system sizes strongly affected the peaks in vibrational density of states of Si, which led to interfacial thermal conductance dependent on system sizes. •NEMD is performed to simulate the heat transport from SWNT to Si substrate.•We analyze both interfacial thermal conductance and thermal conductivity of SWNT.•High temperature is a beneficial stimulus for heat transport at the interface.•Interfacial thermal conductance strongly depends on the sizes of SWNT and substrate.•We calculate VDOS of C and Si atoms to analyze phonon couplings between them.