Elucidating Thin Film Growth Mechanisms for High-Performance II–VI Photovoltaic Semiconductors: Simulation-Driven Insights and Challenges

Abstract

Thin film growth is a critical process in manufacturing photovoltaic semiconductors. However, defects such as grain boundaries and dislocations that form during film deposition can significantly impair device efficiency. A thorough understanding of the underlying mechanisms is therefore essential to improve film quality. In this review, we summarized recent advancements in understanding thin film growth mechanisms, with a focus on II-VI compound semiconductors—highly promising materials for photovoltaic applications. We highlight studies that have increasingly integrated atomistic simulations—such as molecular dynamics (MD) and kinetic Monte Carlo (kMC)—with experimental techniques to address the challenges inherent in thin film deposition. We further discuss critical factors influencing film quality, including deposition conditions, substrate interactions, and kinetic constraints. These insights contribute to a deeper understanding of thin film growth and may guide future efforts to optimize deposition techniques for high-performance photovoltaic materials.