Effects of functional modification on the thermal and mechanical properties of h-BN/epoxy nanocomposites

Continual miniaturization and increased power density of microelectronic devices lead to greater heat generation, necessitating the use of thermal interface materials with superior thermal conductivity to ensure device reliability and safety. This study utilizes non-equilibrium molecular dynamics (NEMD) simulations to investigate the enhancement mechanisms of thermodynamic and mechanical properties in hexagonal boron nitride/epoxy resin ( h -BN/EP) composites upon the addition of aliphatic (C 5 H 12 O), covalent (silane coupling agent KH560), and non-covalent (dopamine, DA) functional groups. The results indicate that functionalizing h -BN with these groups significantly enhances the thermal conductivity of the epoxy composites, especially when two types of functional groups are used simultaneously. In particular, composites modified with KH560-treated DA exhibited the highest increase in thermal conductivity, achieving 0.761 W·m −1 ·K −1 with only 10% vol h -BN filler. Additionally, the dual-modified composites also showed a significant improvement in Young's modulus, reaching 7.908 Gpa, an increase of 26.97% over traditional EP. Vibrational density of states (VDOS) analysis confirmed that the aromatic and covalent structures in the functional groups facilitate thermal dissipation. This study offers critical theoretical insights into the improved heat transfer and filler-interface interactions in functionalized h -BN/EP composites, providing a foundation for developing high-performance thermal management materials in advanced electronic systems. Graphical abstract Comparison of thermal and mechanical properties of epoxy resin composites after functional group modification