Functional Group Substitution Effect of Non-Fullerene Small-Molecule Acceptors
To further promote the development of organic solar cells,three types of acceptors,IDTP-R1～IDTP-R3,were designed using the recently synthesized A-D-A'-D-A type non-fullerene small-molecule acceptor IDTP-4F(IDTP-R)as a reference molecule by replacing the fluo-rine atoms in its terminal acceptor unit with-CN/-COOCH3 functional groups.The ground and ex-cited states of these molecules were theoretically simulated and calculated using DFT and TD-DFT.The results showed that the designed molecules have narrower energy gaps,higher electron affinity,lower chemical hardness,stronger electron accepting ability,significantly red-shifted absorption spec-tra,smaller excitation and binding energies than IDTP-R.In particular,the IDTP-R2 outperformed the other designed molecules in most key parameters,and is expected to exhibit better photovoltaic per-formance.
organic solar cellsdensity functional theorynon-fullerene small molecule accep-tortheoretical study
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维普
