Atomic-Scale Interfacial Behavior and Electronic Coupling in Phase-Engineered Lateral 2 H /1T′-MoTe 2 Heterojunctions: A First-Principles Study

The development of low-resistance electrical contacts in two-dimensional (2D) transition-metal dichalcogenides remains a major challenge due to strong Fermi-level pinning and high metal–semiconductor interfacial resistance. Lateral phase-engineered heterostructures formed via in-plane covalent bonding between semiconducting and metallic phases provide a promising route to atomically coherent interfaces with strong electronic coupling. Here, we use first-principles calculations to investigate the interfacial stability, bonding characteristics, and electronic structures of the lateral 2 H /1T′-MoTe 2 heterojunctions. Among twenty possible geometries, six thermodynamically stable configurations are identified, and their relative stability is mainly dictated by local coordination and bonding orientation. Bonding and charge analyses show that interfacial stability and electronic coupling arise from the synergy among charge transfer, bond strength, and electronic states. Notably, the Schottky barrier height varies significantly with interface geometry, with the Z 5′ interface exhibiting an ultralow p-type barrier of 0.08 eV, indicative of nearly Ohmic contact. Furthermore, uniaxial strain effectively tunes band edges and barrier heights, while preserving robust interfacial bonding. These findings provide atomistic insights into the structure–property relationships of phase-engineered MoTe 2 interfaces and offer theoretical guidance for designing low-resistance 2D junctions.