High Interfacial Thermal Conductance in Graphite-Diamond Hybrids

The discovery of materials with high interfacial thermal conductance (ITC) holds fundamental importance for the development of nanoelectronic devices. Herein, we proposed that Gradia, consisting of interpenetrating diamond and graphite nanodomains, exhibits exceptionally high ITC, enabling efficient heat transport generated by graphite nanodomains. Our prediction indicates a maximum ITC of up to 7825.45 MW m–2 K–1, surpassing graphene/diamond heterostructures by 75 times, thereby demonstrating their potential as thermal management materials. Furthermore, Gradia shows tunable ITC by modulating interfacial configurations, interlayer coupling, strain, and vacancy. The high ITC arises from the broadened effective phonon transmission frequency driven by the coherent interface featuring with mixed sp2 and sp3 covalent bonds. Our study offers profound insights into the heat transfer and modulation mechanisms of Gradia, paving the way for their advanced applications in thermal management.