Cellular Automata Based Structural Evolution of Transition‐Metal Dichalcogenides

ABSTRACT Transition‐metal dichalcogenides (TMDs) are nanostructures renowned for their unique lattice properties, offering significant potential in nanotechnology and materials science. In this study, we introduce 1D cellular automata (CA) framework to simulate the structural growth of TMDs on a 2D grid. By algorithmically encoding the lattice dynamics into CA rules, we replicate the spatial evolution of TMD architectures. We analyze the periodicity inherent in these CA‐generated structures, reflecting the ordered growth observed in TMDs. Furthermore, we investigate the reversibility of the CA rules to examine whether the growth process can be computationally reversed, which is an essential property for theoretical modeling and nanofabrication. The entropy graphs characterize the regularity and complexity of the evolving patterns.