[15p-WL1_201-1~9] Bridging the Gap: Computational Approaches to Address Challenges in Photoelectronic Organic Devices at the Physical-Cyberspace

1:35 PM - 2:05 PM JST(4:35 AM - 5:05 AM UTC)

[15p-WL1_201-2] Physical Modeling of Organic Thin-Film Growth: Bridging Real Systems and Simulations

〇Atsushi Kubono¹ (1.Shizuoka Univ.)

Keywords:

Organic Thin Films,Thin Film Growth,Physical Model

Understanding the formation mechanisms of organic thin films is crucial for controlling device performance and reproducibility. Computer simulations, including first-principles calculations, molecular dynamics, and Monte Carlo methods, play an essential role in this field. However, a significant gap still exists between simulations and real thin-film growth processes in terms of time and length scales. Even with modern computational resources, direct simulations under realistic conditions remain difficult. Moreover, recent AI-based approaches, while promising, often suffer from limited physical interpretability due to their black-box nature.In this invited talk, we emphasize the importance of physical models as a framework that bridges simulations and real systems. Physical models simplify molecular structures and elementary processes, sacrificing strict accuracy but providing clear physical insight into the underlying mechanisms, thereby addressing the fundamental question of “why” specific film structures emerge. We classify physical models for organic thin-film formation into thermodynamic (phenomenological) and kinetic (stochastic) approaches, and discuss their respective advantages and limitations.Drawing on our own physical modeling of organic thin-film growth, we demonstrate how such models complement numerical simulations and offer a physically transparent understanding of film formation mechanisms. We argue that physical models provide a valuable foundation for connecting simulations with experimental reality and for guiding future developments in organic thin-film research.