Theoretical design and characterization of new terpolymer donors based on PTB7Ir for high-efficiency triplet-material-based organic photovoltaics

In the current work, eleven terpolymer donors with different electron-withdrawing groups were designed and investigated based on the reported PTB7Ir to screen outstanding donors for triplet-material-based organic photovoltaics (T-OPVs). Geometry structures, frontier molecular orbital energy levels, energy driving forces (ΔE(L–L)), absorption spectra, energy differences between S(1) and T(1) states (ΔE(ST)), and driving forces of the triplet charge recombination (−ΔG(CRT)) of PTB7Ir and designed 1–11 systems were evaluated by DFT and TD-DFT methods to estimate the light absorption abilities and the charge transfer dynamics. The results show that designed 5, 8, 10 and 11 possess larger spin–orbit couplings (SOC) affinity and smaller ΔE(ST) and −ΔG(CRT) values, which could effectively suppress the triplet charge recombination process at the donor/acceptor interface. Excitingly, the designed terpolymer 10 presents enhanced light absorption, revealing that it will be a promising donor candidate for high-performance T-OPV devices. Moreover, the results can provide theoretical guidelines to predict new terpolymer donors of T-OPVs.