Optimization of interfacial thermal resistance in boron nitride/epoxy composites through chirality and functionalization: A molecular dynamics approach

With the increasing power density of modern electronic devices, effective thermal management is crucial for maintaining performance and reliability. Epoxy resins (EP), widely used in electronic packaging due to their excellent mechanical properties and electrical insulation, suffer from inherently low thermal conductivity, which limits their effectiveness in high heat flux environments. Incorporating glycine (NH₂-CH₂-COOH)-functionalized hexagonal boron nitride nanosheets (BNNS) as fillers has shown promise in addressing this limitation. However, the effect of BNNS edge chirality and functionalization on interfacial thermal resistance (ITR) remains insufficiently explored. In this study, we employed non-equilibrium molecular dynamics simulations to systematically investigate the influence of armchair and zigzag BNNS structures, as well as glycine functionalization, on the ITR in BNNS/EP composites. Our results indicate that armchair BNNS significantly reduces ITR compared to zigzag BNNS, and that a glycine functionalization rate of 22.2 % leads to a substantial ITR reduction of approximately 70 %. Detailed analyses of the vibrational density of states, mean square displacement, and interfacial binding energy provide further insight into the mechanisms governing phonon transport at the interface. This work establishes a theoretical framework for designing high thermal conductivity composites and offers a novel strategy to minimize ITR by optimizing BNNS chirality and functionalization.