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

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.