Improving optoelectronic and charge transport properties of D-π-D type diketopyrrolopyrrole-pyrene derivatives as multifunctional materials for organic solar cell applications.

ABSTRACT: A series of novel diketopyrrolopyrrole-pyrene-based molecules were designed for small molecule based organic solar cell (SMOSC) applications. Their electronic and charge transfer properties were investigated by applying the PBE0/6-31G(d,p) method. The absorption spectra were simulated using the TD-PBE0/6-31G(d,p) method. The results showed that the frontier molecular orbital (FMO) energy levels, reorganization energy, the energetic driving force, and absorption spectra can be tuned by the introduction of different aromatic heterocyclic groups to the side of diketopyrrolopyrrole fragments' backbones. Additionally, the designed molecules possess suitable FMOs to match those of typical acceptors PC₆₁BM and PC₇₁BM. Meanwhile, the designed molecules can act as good ambipol

SUBMITTER: Jin R 

PROVIDER: S-EPMC9067137 | biostudies-literature | 2019 Jul

REPOSITORIES: biostudies-literature