To understand and control thermal conductance of interface between metal and semiconductor has now become a crucial task for the thermal design and management of nano-electronic and micro-electronic devices. The interfacial alignments and electronic characteristics of the interfaces between metal and semiconductor are studied using a first-principles calculation based on hybrid density functional theory. The thermal conductance of interfaces between metal and semiconductor were calculated and analyzed using diffuse mismatch model, acoustic mismatch model and nonequilibrium molecular dynamics methods. Especially, according to nonequilibrium molecular dynamics, the values of thermal conductance were obtained to be 32.55 MW m-2 K-1 and 341.87 MW m-2 K-1 at C-Cu and Si-Cu interfaces, respectively. These results of theoretical simulation calculations are basically consistent with the current experimental data, which indicates that phonon-phonon interaction play a more important role than electron-phonon interaction during heat transport. It may be effective way to improve the interfacial thermal conductance through enhancing the interface coupling strength at the metal-semiconductor interface because the strong interfacial scattering plays a role in suppressing in the weaker interface coupling heterostructure, leading to the lower thermal conductance of interfaces. This could provide a beneficial reference for the design of the Schottky diode and thermal management at the interfaces between metal and semiconductor.
© 2022. The Author(s).