高性能Y6型二聚体非富勒烯改性对光伏性能影响的理论研究

Non-fullerene dimer acceptor molecules exhibit excellent photovoltaic performance in OSCs due to their unique structural characteristics. However, there is limited research on dimers and the relationship between structure and properties is not yet clear. Based on three existing high-performance dimers based on Y6, we designed three new acceptors through end group and core modification. Using density functional theory (DFT) and time-dependent DFT (TD-DFT), the planarity, dipole moment, electrostatic potential and its fluctuations, frontier molecular orbitals, UV-Visible absorption spectra, singlet triplet energy difference, and exciton binding energy of the acceptors were calculated, and the effects of center and end group modification on their optoelectrTheoretical Study on the Influence of Modification of High-performance Y6 Dimer Non-fullerenes on Photovoltaic Performanceonic properties were explored. The calculated results are in good agreement with the reported experimental data, which can explain the experimental phenomena and demonstrate the reliability of the calculation method. The newly designed molecule exhibits good planarity and high oscillator strength, among which the CFTP-TCl-M molecule has the lowest energy gap and exciton binding energy, indicating its excellent optoelectronic performance. This study provides a new approach for the design of Y6 dimer non fullerene receptor molecules.