Heterocontact-Triggered 1H to 1T' Phase Transition in CVD-Grown Monolayer MoTe₂: Implications for Low Contact...

Single-layer molybdenum ditelluride (MoTe₂) has attracted attention due to the smaller energy difference between the semiconducting (1H) and semimetallic (1T') phases with respect to other two-dimensional transition metal dichalcogenides (TMDs). Understanding the phenomenon of polymorphism between these structural phases is of great fundamental and practical importance. In this paper, we report a 1H to 1T' phase transition occurring during the chemical vapor deposition (CVD) synthesis of single-layer MoTe₂ at 730 °C. The transformation originates at the heterocontact between monoclinic and hexagonal crystals and progresses to either yield a partial or complete 1H to 1T' phase transition. Microscopic and spectroscopic analyses of the MoTe₂ crystals reveal the presence of Te vacancies and mirror twin boundaries (MTB) domains in the hexagonal phase. The experimental observations and theoretical simulations indicate that the combination of heterocontact formation and Te vacancies are relevant triggering mechanisms in the observed transformation. By advancing in the understanding and controlling of the direct synthesis of lateral 1T'/1H heterostructures, this work contributes to the development of MoTe₂-based electronic and optoelectronic devices with low contact resistance.