Two-dimensional ASEP model to study density profiles in CVD growth

Abstract

The growth of two-dimensional (2D) transition metal dichalcogenides using chemical vapor deposition has been an area of intense study, primarily due to the scalability requirements for potential device applications. One of the major challenges of such growths is the large-scale thickness variation of the grown film. To investigate the role of different growth parameters computationally, we use a 2D asymmetric simple-exclusion process (ASEP) model with open boundaries as an approximation to the dynamics of deposition on the coarse-grained lattice. The variations in concentration of particles (growth profiles) at the lattice sites in the grown film are studied as functions of parameters like injection and ejection rate of particles from the lattice, time of observation, and the right bias (difference between the hopping probabilities towards right and towards left) imposed by the carrier gas. In addition, the deposition rates at a given coarse-grained site is assumed to depend on the occupancy of that site. The effect of the maximum deposition rate, i.e., the deposition rate at a completely unoccupied site on the substrate, has been explored. The growth profiles stretch horizontally when either the evolution time or the right bias is increased. An increased deposition rate leads to a step-like profile, with the higher density region close to the left edge. In 3D, the growth profiles become more uniform with the increase in the height of the precursor with respect to the substrate surface. These results qualitatively agree with the experimental observations.