Atomistic Insights into Cu/Amorphous-Ta _<i>x</i> N Interfacial Adhesion via Machine Learning Interatomic Potentials: Effects of Stoichiometry and Interface Construction

Accurate understanding and control of interfacial adhesion between Cu and TaxN diffusion barriers are essential for ensuring the mechanical reliability and integrity of Cu interconnect systems in semiconductor devices. Amorphous tantalum nitride (a-TaxN) barriers are particularly attractive due to their superior barrier performance, attributed to the absence of grain boundaries. However, a systematic atomistic investigation of how varying Ta stoichiometries influences adhesion strength at Cu/a-TaxN interfaces remains lacking, hindering a comprehensive understanding of interface optimization strategies. In this study, we employ machine learning interatomic potentials (MLIPs) to perform steered molecular dynamics (SMD) simulations of Cu/a-TaxN interfaces. We simultaneously evaluate three distinct interface construction approaches─static relaxation, high-temperature annealing, and simulated Cu deposition─to comprehensively investigate their influence on adhesion strength across varying Ta compositions (x = 1, 2, 4). Peak force and work of adhesion values from SMD simulations quantitatively characterize interface strength, while atomic stress and strain analyses elucidate detailed deformation behavior, highlighting the critical role of interfacial morphologies. Additionally, we explore the atomistic mechanisms underlying cohesive failure, revealing how targeted incorporation of Ta atoms into Cu layers enhances the cohesive strength of the interface. This study demonstrates how MLIP-driven simulations can elucidate atomic-scale relationships between interface morphology and adhesion behavior, providing insights that can guide future atomistic engineering strategies toward enhancing intrinsic barrier adhesion, potentially enabling liner-free interconnect technologies.