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Effective heat dissipation of semiconductor devices is crucial for their extended lifespan and operational stability, and the interface of semiconductors provides an effective window for thermal design and management. In this work, we have systematically investigated the effect of the carbon vacancy on the thermal conductivity of diamond and the interface thermal conductance (ITC) of Cu/diamond by using both first-principles calculation and molecular dynamics methods. Although the carbon vacancy leads to a decrease in the thermal conductivity of diamond, a marked increase in ITC from 37.98 MWm-2K-1 to about 177 MWm-2K-1 for diamond (1 1 1)plane and from 78.8 MWm-2K-1 to about 241 MW/m -2K-1 for diamond (0 0 1) plane is observed between Cu and diamond with carbon vacancy. The increase of the ITC is mainly due to the anharmonic phonon scattering, revealed by the phonon density of states and phonon participation ratio.

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• Creative Commons BY-NC-ND Attribution-NonCommercial-NoDerivs 4.0 International
  

Keyword: Diamond, thermal conductivity, Cu

Date published: 2024-03-05

Publisher: Elsevier BV

Journal:

• Carbon (ISSN: 00086223) vol. 223 119021

Funding:

Manuscript type: Author's version (Accepted manuscript)

MDR DOI: https://doi.org/10.48505/nims.4667

First published URL: https://doi.org/10.1016/j.carbon.2024.119021

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Updated at: 2026-03-06 16:30:04 +0900

Published on MDR: 2026-03-06 12:58:03 +0900