Insights into the Ground-State Charge Transfer in Conjugated Polymer Donor-Acceptor Complexes

摘要

Van der Waals type forces are generally responsible for the stability of conjugated polymer-acceptor complexes, and no charge transfer is observed in the ground state. Electron transfer generally occurs from donor materials to acceptor materials via photoinduced electron transfer. Here, we report a partial ground-state charge transfer in the all-polymer donor-acceptor interface using density functional theory-based methods such as long-range corrected ωB97XD and hybrid meta exchange-correlation M06 functionals. These methods are also used to evaluate the geometrical and electronic properties of conjugated polymers in the neutral and charged states.