Modified fullerenes as acceptors in bulk heterojunction organic solar cells – a theoretical study
Literature Information
S. Krishnan, K. Senthilkumar
In the present study, electronic structure calculations were used to provide strategies for designing poly(3-hexylthiophene) (P3HT)–fullerene-derivative-based donor–acceptor materials for use in high-efficiency bulk heterojunction organic solar cells (BHJ OSCs). The work systematically analyses the impact of electron-donating and -withdrawing substituents on the opto-electronic properties of the fullerene structures. Parameters relating to the absorption spectra, orbital distributions, and energy ordering of the frontier molecular orbitals (FMO), the interactions between P3HT and the fullerene derivatives, and charge transfer across the interface were investigated. We found that substitution with the electron-withdrawing group NO2 enhances the electronic coupling between the fullerene and P3HT; however, it reduces the open-circuit voltage (VOC) of the OSC through lowering the LUMO energy level. Furthermore, the results show that substitution with an electron-withdrawing group (NO2) and electron-donating group (OCH3) can improve the power conversion efficiency (PCE) of the OSC, since this slightly improves the photon absorption abilities and charge transfer coupling at the interface without overly compromising VOC relative to PC61BM. Our study shows that alkyl chain modification in the PC61BM acceptor is a promising strategy for improving the performances of OSCs.
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Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.














