A theoretical insight on interfacial heat transfer in BC3–h-BN heterostructure

Abstract

Efficient thermal management is critical for the reliability of nanoelectronic devices. This study explores interfacial thermal transport in BC₃–h-BN van der Waals heterostructures using nonequilibrium molecular dynamics simulations. Two configurations (S1 and S2) were analyzed to evaluate the effects of interfacial bonding, heat flow direction, vacancy defects, and mechanical strain on interfacial thermal conductivity (ITC), thermal resistance (ITR), temperature jump (ΔT), and thermal rectification (TR). The S2 structure showed superior thermal transport with an ITC of 5.93 GW/m². K and ITR of 0.168 K m²/GW, compared to 5.29 GW/m². K and 0.189 K m²/GW for S1. Heat transfer from BC₃ to h-BN was more efficient, demonstrating rectification behavior. In S1, vacancy defects reduced ITC by 29.83–33.27 %, and 10 % tensile strain caused reduction of up to 17.77 %. Phonon density of states analysis revealed that thermal transport depends on vibrational mode overlap at the interface. Von Mises stress analysis indicated higher mechanical stability in the h-BN layer and better strain resistance in S2. These results underscore the tunability of thermal properties in BC₃–h-BN heterostructures and offer guidance for designing thermally efficient materials for next-generation nanoelectronic and thermal management systems.