Nucleation Kinetics of Structural Phase Changes in Two-Dimensional Transition Metal Dichalcogenides

Predictive capabilities for kinetic processes in materials are in their infancy, but kinetics are critical for a spectrum of energy applications ranging from phase change materials, catalysis, materials synthesis, and combustion. The structural phase transition between the metallic 1T or 1T’ and semiconducting 2H structures in two-dimensional transition metal dichalcogenide materials is important to understand for synthesis and may provide exciting new opportunities for energy-efficient electronic and optical devices. However, very little is known about the mechanisms and kinetics of these phase changes or how to engineer the kinetics. We propose a novel electronic structure based method to determine the nucleation kinetics and timescales of this phase change. Furthermore, we discuss the curious fact that the interface energies between phases for this challenging problem are mathematically ill-defined. We also point to strategies on the engineering of kinetics in these phase change materials that take into account nucleation barriers and nucleation time.