High-performance boron nitride/zinc oxide nanocomposites with tunable thermal conductivity

Zinc oxide (ZnO) nanomaterials have been widely used in small electronic devices due to their unique electrical properties, but their heat dissipation efficiency remains a major concern. This study shows that the thermal management performance of ZnO can be significantly improved by incorporating hexagonal boron nitride (hBN) filler because of its high thermal conductivity (TC) and electrical insulation. Through extensive molecular dynamics (MD) simulations on ZnO/hBN nanocomposites, we reveal that the TC of the nanocomposites increased by 362.7% compared with pure ZnO due to the incorporation of hBN. The enhancement effect can be further amplified by increasing hBN volume faction. Furthermore, the TC of the nanocomposites can be effectively manipulated by strain engineering, primarily driven by strain-induced structural phase transitions in ZnO, bond length change in the system and in-plane phonon transport. Meanwhile, this study addressed issues such as the operation of composite materials at high temperatures and under structural defects, providing valuable guidance for practical engineering applications. This work elucidates the physical mechanisms behind the thermal transport of ZnO/hBN nanocomposites and offers valuable, atomistic insights for the future design of advanced ZnO/hBN-based electronic devices with high and tunable TC. • ZnO/hBN nanocomposites exhibit a 362.7% enhancement in thermal conductivity (TC). • The TC enhancement can be amplified by increasing hBN volume faction. • Tunable TC of the composites can be realized by strain engineering via phase transition. • Provide atomistic insights for thermal management design via temperature and structural defects. • Physical mechanisms behind the TC regulation are elucidated.