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Controlling light absorption and photoelectric properties of coumarin-triphenylaminedye by different acceptor functional groups

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Abstract

The ground state and excited state properties of three coumarin dyes, ZCJ1, ZCJ2 and ZCJ3, including ground state structures, energy levels, absorption spectra and driving forces of electron injection, were investigated via density functional theory (DFT) and time-dependent density functional theory (TD-DFT). In addition, five new molecules ZCJ3-1, ZCJ3-2, ZCJ3-3, ZCJ3-4 and ZCJ3-5 were designed through the introduction of a –CN group into molecule ZCJ3. The ground state and excited state properties of the five designed molecules were also calculated and compared with that of the original molecule, aiming to investigate the effect of different position of –CN groups on the optical and electrical properties of dye molecules. Moreover, the external electric field was taken into account. The results indicated that all three original molecules have better absorption within the visible-light range, and the molecule with a thiophene–thiophene conjugated bridge enables a red shift of the absorption spectrum. The molecule with a thiophene–benzene ring conjugated bridge enables the increase of driving force of electron injection. The energy levels, spectra and driving force of electron injection for the designed molecules are discussed in terms of studying their potential utility in dye-sensitized solar cells.

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Acknowledgements

This work was supported by Heilongjiang Postdoctoral Grant (LBH-Z15002), China Postdoctoral Science Foundation (2016 M590270), the National Natural Science Foundation of China (Grant Nos. 11404055 and 11374353), the Fundamental Research Funds for the Central Universities (Grant No. 2572014CB31), the Heilongjiang Provincial Youth Science Foundation (Grant Nos. QC2013C006), National Undergraduate Innovative and Entrepreneurial Training Program (Grant No: 201610225099) and Academic Research Training of NEFU for Undergraduate (Grant No: KY2015020).

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Authors and Affiliations

  1. College of Science, Northeast Forestry University, Harbin, 150040, Heilongjiang, China

    Chaofan Sun, Yanpeng Bai, Yuanzuo Li, Dejiang Liu, Beibei Xu & Qungui Wang

  2. School of Physics and Optoelectronic Technology, Dalian University of Technology, Dalian, 116024, People’s Republic of China

    Yanpeng Bai

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  1. Chaofan Sun
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  2. Yanpeng Bai
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  3. Yuanzuo Li
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Correspondence to Yuanzuo Li.

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Sun, C., Bai, Y., Li, Y. et al. Controlling light absorption and photoelectric properties of coumarin-triphenylaminedye by different acceptor functional groups. J Mol Model 22, 277 (2016). https://doi.org/10.1007/s00894-016-3149-z

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