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π-bridge modification of thiazole-bridged DPP polymers for high performance near-IR OSCs

Abstract

Thiophene-bridged and thiazole-bridged Diketopyrrolopyrrole (DPP) polymers for near-infrared (near-IR) photovoltaic applications have been investigated via density functional theory (DFT) and Macus charge transfer theory. Compared with thiophene-bridged DPP polymers, thiazole-bridged polymers have higher ionization potentials (IP) but poorer optical ab-sorption and worse charge transport capability. Different beneficial substitutes replaced the hydrogen atoms (H) on the thiazole rings for the sake of reversing disadvantages of thiazole-bridged DPP polymers and making these compounds become better near-infrared absorbing materials. In order to gain deep insight into the impact of π-bridge modification on the photoelectronic properties of DPP polymers, the electronic structures, absorption capabilities, intramolecular charge transfer properties and charge transport performances have been anatomized. Calculated results reveal that π-bridge modification is a feasible way to improve the light-absorbing capability, electron excitation properties and charge transport performance of thiazole-bridged DPP polymers. It is expected that π-bridge modification can also work for other polymers containing π-bridge units. We hope that our research efforts will be helpful to the designing of new near-IR absorbing materials and could motivate the further improvement of organic solar cells.

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Publication details

The article was received on 11 Sep 2017, accepted on 01 Dec 2017 and first published on 01 Dec 2017


Article type: Paper
DOI: 10.1039/C7CP06195A
Citation: Phys. Chem. Chem. Phys., 2017, Accepted Manuscript
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    π-bridge modification of thiazole-bridged DPP polymers for high performance near-IR OSCs

    K. Sun, X. Tang, Y. Ran, R. He, W. Shen and M. Li, Phys. Chem. Chem. Phys., 2017, Accepted Manuscript , DOI: 10.1039/C7CP06195A

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