A comprehensive investigation on electronic and thermal transport properties at the Cu/diamond interface

The electronic characteristics of the Cu/diamond contact are studied using a first-principles method based on hybrid density functional theory. According to the calculation, the Schottky barrier height of the Cu/diamond interface is 1.59 eV, and the electron rearrangement within one or two atomic layers near the interface is revealed by the atomic layer resolved density of states and Bader charge transfer analysis. The charge reconstruction induced by the interface chiefly for metal-induced band gap states is revealed. The thermal characteristics of Cu, diamond, and Cu/diamond interface materials are also investigated using density functional perturbation theory. Besides, the interfacial thermal conductance of 27.87 MW·m−2 K−1 at room temperature is obtained through the diffuse mismatch models. The computed value is less than the best experimental data because of the lower phonon transmission across the Cu/diamond interface. Besides, from the estimated value of thermal conductivity based on Hasselman-Johnson model, diamond does play a very important part in improving the thermal conductivity of the Cu/diamond nanostructure. This work provides a beneficial reference for the design of the Schottky diode and thermal management applications in the Cu/diamond nanostructure. [Display omitted] •The electrons rearrange partly occurred at Cu/diamond interface•The phonon transmission shows an oscillating characteristic below 7.5 THz•The interfacial thermal conductance is sensitive to interface coupling interaction•The effective thermal conductivity increased with the increasing size of the Cu/diamond nanostructe