Design of single-porphyrin donors toward high open-circuit voltage for organic solar cells via an energy level gradient-distribution screening strategy of fragments: a theoretical study

Abstract

Open-circuit voltage (V_OC) is a key factor for improving the power conversion efficiency (PCE) of bulk heterojunction (BHJ) organic solar cells (OSCs). At present, increasing attention has been devoted towards modifying π bridges in single-porphyrin small molecule donors with an A–π–D–π–A configuration to reduce the highest occupied molecular orbital (HOMO) levels and improve the V_OC of devices. However, how to screen the π bridges is a key issue. In this work, nine π bridges were screened by the HOMO level gradient-distribution strategy of fragments (electron-donating donor (D), π bridges, and electron-withdrawing acceptor (A)), where fragments meeting the requirements were combined into five novel small molecule donors. Meanwhile, in order to test whether the strategy is beneficial to increasing V_OC, [6,6]-phenyl C₆₁-butyric acid methyl ester (PC₆₁BM) was selected as the acceptor material. The energy levels of all molecules were compared and the photoelectric properties (i.e., energy gap, energy driving force, reorganization energy, intermolecular charge transfer rate, charge recombination rate, and V_OC) of the five small molecules were studied. The results showed that the HOMO levels of porphyrin donors could be significantly lowered via this strategy, and V_OC was raised without losing the short-circuit current (J_SC) and fill factor (FF) of the devices. Meanwhile, the designed five small molecules could be used as donor candidates to improve the performance of OSCs.