DPP-bridged narrow band gap oligomer-like donor materials: significant effect of molecular structure regulation on photovoltaic performance

Liu, Chang; Yin, Lunxiang; Guo, Yanli; Xie, Bao; Wang, Xu; Li, Yanqin

doi:10.1039/d3ma00925d

Mater. Adv.

2024

DOI: 10.1039/d3ma00925d

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DPP-bridged narrow band gap oligomer-like donor materials: significant effect of molecular structure regulation on photovoltaic performance

Chang Liu,

Lunxiang Yin,

Yanli Guo

et al.

Abstract: A series of novel oligomer-like molecules were synthesized. Cz(DPPCz)2 achieved the most satisfactory regulation with the band gap of 1.32 eV and the PCE was 6.12%, which is three times higher than the small molecule counterpart DPP(Cz)2.

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Cited by 2 publications

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Photophysical properties of donor (D)–acceptor (A)–donor (D) diketopyrrolopyrrole (A) systems as donors for applications to organic electronic devices

Rosa,

Borges

2024

J Comput Chem

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Fourteen substituted diketopyrrolopyrrole (DPP) molecules in a donor (D)–acceptor (DPP)–donor (D) arrangement were designed. We employed density functional theory, time‐dependent DFT, DFT‐MRCI and the ab initio wave function second‐order algebraic diagrammatic construction (ADC(2)) methods to investigate theoretically these systems. The examined aromatic substituents have one, two, or three hetero‐ and non‐hetero rings. We comprehensively investigated their optical, electronic, and charge transport properties to evaluate potential applications in organic electronic devices. We found that the donor substituents based on one, two, or three aromatic rings bonded to the DPP core can improve the efficiency of an organic solar cell by fine‐tuning the highest occupied molecular orbital/lowest unoccupied molecular orbital levels to match acceptors in typical bulk heterojunctions acceptors. Several properties of interest for organic photovoltaic devices were computed. We show that the investigated molecules are promising for applications as donor materials when combined with typical acceptors in bulk heterojunctions because they have appreciable energy conversion efficiencies resulting from their low ionization potentials and high electron affinities. This scenario allows a more effective charge separation and reduces the recombination rates. A comprehensive charge transfer analysis shows that D–A (DDP)–D systems have significant intramolecular charge transfer, further confirming their promise as candidates for donor materials in solar cells. The significant photophysical properties of DPP derivatives, including the high fluorescence emission, also allow these materials to be used in organic light‐emitting diodes.

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Photophysical properties of donor (D)–acceptor (A)–donor (D) diketopyrrolopyrrole (A) systems as donors for applications to organic electronic devices

Rosa,

Borges

2024

J Comput Chem

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TPA-DPP-based extended π-conjugated SMDs: Central core regulation on photovoltaic performance

Wang,

Liu,

Yin

et al. 2024

Dyes and Pigments

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DPP-bridged narrow band gap oligomer-like donor materials: significant effect of molecular structure regulation on photovoltaic performance

Abstract: A series of novel oligomer-like molecules were synthesized. Cz(DPPCz)2 achieved the most satisfactory regulation with the band gap of 1.32 eV and the PCE was 6.12%, which is three times higher than the small molecule counterpart DPP(Cz)2.

Cited by 2 publications

References 92 publications

Photophysical properties of donor (D)–acceptor (A)–donor (D) diketopyrrolopyrrole (A) systems as donors for applications to organic electronic devices

Photophysical properties of donor (D)–acceptor (A)–donor (D) diketopyrrolopyrrole (A) systems as donors for applications to organic electronic devices

TPA-DPP-based extended π-conjugated SMDs: Central core regulation on photovoltaic performance

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