Theoretical Framework for Semitransparent Organic Photovoltaics: Bridging Material Design with Optical Engineering

Abstract Semitransparent organic photovoltaics (ST‐OPVs) hold great promise for building‐integrated applications but encounter a critical trade‐off between power conversion efficiency (PCE) and visible transparency. This work addresses this challenge by introducing a novel theoretical framework that synergistically combines optical modeling and material design. A piecewise Gaussian absorption model has been developed to accurately simulate asymmetric spectral characteristics of organic materials. This model enables the virtual screening of potential organic donor‐acceptor configurations, identifying two optimal configurations: a narrow‐narrow (N + N) system and a wide‐narrow (W + N) system, which achieve a superior balance between PCE and transparency. High‐throughput optical screening of bilayer coupling layers further enhances light utilization efficiency to 9.8% (N + N) and 9.3% (W + N) through optimized light management. This study bridges material properties and optical engineering, providing a predictive tool for ST‐OPV optimization to guide the development of high‐performance, visually transparent solar technologies.