Atomic Bridge‐Bond Engineering for Interfacial Thermal Transport Optimizing in Borophene Lateral Heterostructures

ABSTRACT Borophene, a promising two‐dimentional (2D) material, faces inherent challenges in structural stability that can be resolved through hydrogenation, which also opens pathways for diverse electronic applications. Given the critical role of interfacial thermal transport in miniaturized electronics, achieving effective thermal management of borophene heterostructures becomes crucial. In this work, we employ the non‐equilibrium molecular dynamics and wavepacket simulations to investigate the interfacial thermal conductance (ITC) of heterostructures constructed from β 12 and χ 3 borophene in both pristine and hydrogenated forms. The results reveal a significant and selective enhancement of ITC. The hydrogenated zigzag interface exhibits an ITC approximately twice that of its pristine counterpart, with an enhancement up to 95%, while the armchair interfaces show only minimal variation. The enhanced ITC is attributed to the out‐of‐plane hydrogenation forming a strong z ‐direction bridge across the interface, which introduces a highly effective transmission channel for low‐frequency out‐of‐plane acoustic (ZA) phonon modes. Our findings quantitatively demonstrate the critical influence of interfacial atomic configuration and bonding on thermal transport and provide valuable insights for the rational design of 2D materials with optimized thermal properties for advanced micro/nano electronic applications.