Computational Study of Polycrystalline Semiconductor Growth with Minimal External Intervention

This study explores the formation of polycrystalline semiconductors with minimal external intervention in crystallization, an area less studied compared to metals. High-fidelity modeling is essential for understanding structure-property relationships and optimizing materials for advanced applications. In this work, molecular dynamics simulations are employed to model the growth of polycrystalline Cadmium Telluride/Cadmium Sulfide (CdTe/CdS) under classical mechanics, a Stillinger–Weber potential, an amorphous substrate, and common vapor growth conditions, allowing structures to evolve naturally. Post-simulation analysis identifies key structures and events, comparing results with theoretical and experimental findings to provide insight into crystallization dynamics. The analysis offers a detailed understanding of crystal growth, including nucleation, grain coarsening, grain boundaries, and dislocations. Simulations also capture the emergence of compressive and tensile stress, aiding in the interpretation of how energy differences within grains generate driving forces that influence grain growth rates. The findings demonstrate the effectiveness of this approach in studying semiconductor crystallization, enabling the reproduction of highly realistic microstructures across various growth modes with minimal assumptions.