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

ABSTRACT: 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 S₁ and T₁ 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 an

SUBMITTER: Li S 

PROVIDER: S-EPMC8985101 | biostudies-literature | 2022 Mar

REPOSITORIES: biostudies-literature