High‐Throughput Screening of Low‐Bandgap Organic Semiconductors for Photovoltaic Applications: In the Search of Correlations

Abstract

Low‐bandgap nonfullerene acceptors (NFAs) offer a unique potential for photovoltaic (PV) applications, such as transparent PV and agrivoltaics. Evaluating each new PV system to achieve the optimum thickness, microstructure, and device performance is, however, a complex multiparametric challenge with large time and resource requirements. Herein, the PV potential of low‐bandgap donor and NFA materials by combining high‐throughput screening and statistical methods is evaluated. The use of thickness gradients (20–600 nm) facilitates the fabrication of more than 2000 doctor‐bladed devices from 24 different low‐bandgap blend combinations. The corresponding power conversion efficiencies varies significantly, from 0.06% to 10.45% across materials and thicknesses. The self‐consistency of the large dataset allows to perform a parameter sensitivity study as well as parameter correlation analysis. These reveal that the choice of materials and energy alignment‐related features (i.e., electron affinity offset, ionization energy offset, bandgap, and energy loss) has the largest influence on final device performance, while processing conditions appear less important for the final efficiencies. Our study demonstrates that high‐throughput experimentation is a perfect match for correlation analyses in order to gain a statistically meaningful understanding of these systems, potentially accelerating the discovery of new materials.