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Issue 35, 2018
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Effects of aromatic substituents on the electronic structure and excited state energy levels of diketopyrrolopyrrole derivatives for singlet fission

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Abstract

Singlet fission (SF) is a spin-allowed process, which is expected to be a feasible strategy to realize photon downward conversion. To achieve a significant increase in the photoelectric conversion efficiency of solar cells, SF molecules should have not only a high SF efficiency, but also suitable energies of the first singlet excited state [E(S1)] and the first triplet excited state [E(T1)] to act as SF sensitizers in solar cells. Aryl-substituted diketopyrrolopyrrole (DPP) is one of the few organic molecules, which can undergo SF efficiently after photoexcitation. In order to find suitable DPP-based SF sensitizers for solar cells, we designed a series of DPP derivatives by varying aromatic substituents, including changing the conjugation and constitution of aromatic substituents, as well as introducing side-substituents on the aromatic substituents. Detailed analysis focused on the molecular structures, the frontier molecular orbitals, multiple diradical characters, and SF relevant excited-state energy levels. The results indicate that introduction of no more than two aromatic rings and modification of the aromatic rings with side-substituents are both practical ways to get suitable SF sensitizers for solar cells. This work would give a deep understanding of DPP-based SF molecules, and pave the way towards the development of new DPP-based SF sensitizers for solar cells.

Graphical abstract: Effects of aromatic substituents on the electronic structure and excited state energy levels of diketopyrrolopyrrole derivatives for singlet fission

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Publication details

The article was received on 20 May 2018, accepted on 14 Aug 2018 and first published on 15 Aug 2018


Article type: Paper
DOI: 10.1039/C8CP03216E
Citation: Phys. Chem. Chem. Phys., 2018,20, 22997-23006

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    Effects of aromatic substituents on the electronic structure and excited state energy levels of diketopyrrolopyrrole derivatives for singlet fission

    L. Shen, Z. Tang, X. Wang, H. Liu, Y. Chen and X. Li, Phys. Chem. Chem. Phys., 2018, 20, 22997
    DOI: 10.1039/C8CP03216E

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