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The effect of D–[De–π–A]n (n = 1, 2, 3) type dyes on the overall performance of DSSCs: a theoretical investigation

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Abstract

A series of D–[De–π–A]n (n = 1, 2, 3) organic dyes have been theoretically investigated by means of density functional theory (DFT) and time-dependent DFT (TD-DFT) approaches. The influence of inserting extra donor groups (De) and multi-branches on the electrical and optical properties as well as the capability of transport performance are expounded through analyzing the geometry, electronic structure, intramolecular charge transfer, reorganization energy, light harvesting and utilization. These results manifest that inserting De leads to red-shifted absorption and enhances the Jph generated by dyes with one branch. Dyes with three branches not only possess considerable transport performance, but strengthen the absorption intensity as expected. Meanwhile, the results also confirm that multi-branches bring different types of transition for a certain state. The interfacial interaction and electron transfer process are elucidated through using charge density difference and a quantum dynamics method. The results suggest that the strong interfacial interaction makes for a fast interfacial electron transfer (IET) rate. Among them, dyes with a Pe group or dyes with one branch exhibit outstanding performance in interfacial interaction. Our work is expected to provide several theoretical guidelines for further designing and screening prospective sensitizers for DSSCs.

Graphical abstract: The effect of D–[De–π–A]n (n = 1, 2, 3) type dyes on the overall performance of DSSCs: a theoretical investigation

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Publication details

The article was received on 06 Jun 2017, accepted on 02 Jul 2017 and first published on 05 Jul 2017


Article type: Paper
DOI: 10.1039/C7TC02499A
Citation: J. Mater. Chem. C, 2017, Advance Article
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    The effect of D–[De–π–A]n (n = 1, 2, 3) type dyes on the overall performance of DSSCs: a theoretical investigation

    L. He, W. Wei, J. Chen, R. Jia, J. Wang and H. Zhang, J. Mater. Chem. C, 2017, Advance Article , DOI: 10.1039/C7TC02499A

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