| Abstract Scope |
Atomic layer deposition (ALD) is a critical technique for the synthesis and integration of transition metal dichalcogenides (TMDs) in next-generation microelectronics, offering atomic-scale control, conformality, and compatibility with advanced device architectures. However, a predictive understanding of surface reaction mechanisms and nucleation pathways remains a key challenge. In this work, we combine computational and experimental approaches to investigate the ALD growth of MoS₂ on different oxide substrates. Our results reveal that precursor dissociation, rather than conventional ligand-exchange mechanisms, governs initial surface reactions, with hydroxyl concentration playing a critical role in nucleation and byproduct formation. We identify a two-step nucleation pathway and quantify its impact on film growth and interfacial properties. These insights provide design guidelines for controlling defects, improving film quality, and enabling scalable integration of TMDs in advanced-node semiconductor devices and emerging computing architectures. |