Effects of Structural Phase Transformation-Induced 2H/1T′ Interfaces in Group VI Transition-Metal Dichalcogenide Monolayers

Transition-metal dichalcogenide monolayers have garnered significant attention due to their structural phase transformation properties. Phase engineering enables their application in the design and fabrication of advanced two-dimensional electronic devices. However, the existence of phase interfaces is inevitable in this situation, which may negatively impact the system performance. In this study, we employ geometrical analysis to systematically classify the 2H/1T′ interfaces formed during the 2H to 1T′ transition. We then derive a predictive equation for interfacial buckling based on elasticity theory, which is validated using density functional theory calculations. Additionally, we apply semiclassical Boltzmann transport theory to evaluate the electronic conductivity of different interfaces. By integrating these approaches, we assess the probability of the 2H/1T′ interface exhibiting varying electronic conductivities and interfacial buckling. Our results indicate that the 2H/1T′ interface is highly susceptible to interfacial buckling and typically demonstrates relatively poor electronic conductivity.