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Investigating the role of the π-bridge characteristics in donor–π-spacer–acceptor type dyes for solar cell application: a theoretical study

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Abstract

In this work, we present application of a previously proposed DFT-based computational protocol to a series of four push–pull type organic dyes for DSSC application, among which two are newly introduced here. Dyes investigated all use cyanoacrylic acid and dithiafulvene as the acceptor and donor subunits, respectively, and differ by their π-spacer: phenyl (DTF-C1), phenyl-thiophene-phenyl (DTF-C3), phenyl-furan-phenyl (DTF-C5), phenyl-N-ethyl pyrrole-phenyl (DTF-C6), making an investigation of the role of the π-bridge characteristics, including length and electronic structures, on the performances of DSSC systems possible. Investigated properties included UV–visible spectra of isolated dyes, and important macroscopic DSSC experimental data such as injection times, incident photon-to-current conversion efficiencies and short-circuit photocurrents derived from the adsorption of these dyes on a water-passivated TiO2 surface. Fairly good agreements between the computational and experimental results have been obtained. Furthermore, from the computed data, we predict that one of the newly introduced dyes is an excellent candidate for DSSC application, with expected photoconversion efficiencies higher than those previously achieved for this sensitizer series.

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Authors and Affiliations

  1. Institut de Recherche de Chimie Paris, PSL Research University, CNRS, Chimie ParisTech, 11 rue Pierre et Marie Curie, 75005, Paris, France

    Bertrand Xerri, Frédéric Labat & Carlo Adamo

  2. Department of Chemistry, The Hong Kong University of Science and Technology, Clear Water Bay, Kowloon, Hong Kong, China

    Kunpeng Guo & Shihe Yang

  3. Institut Universitaire de France, 103 Bd Saint-Michel, 75005, Paris, France

    Carlo Adamo

Authors
  1. Bertrand Xerri
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  2. Frédéric Labat
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  3. Kunpeng Guo
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  4. Shihe Yang
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  5. Carlo Adamo
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Corresponding author

Correspondence to Carlo Adamo.

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Published as part of the special collection of articles “Health & Energy from the Sun”.

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Xerri, B., Labat, F., Guo, K. et al. Investigating the role of the π-bridge characteristics in donor–π-spacer–acceptor type dyes for solar cell application: a theoretical study. Theor Chem Acc 135, 40 (2016). https://doi.org/10.1007/s00214-015-1748-x

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  • DOI: https://doi.org/10.1007/s00214-015-1748-x

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