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Computational Investigation of Acene-Modified Zinc-Porphyrin Based Sensitizers for Dye-Sensitized Solar Cells
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    Computational Investigation of Acene-Modified Zinc-Porphyrin Based Sensitizers for Dye-Sensitized Solar Cells
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    The Key Laboratory of Biobased Materials, Qingdao Institute of Bioenergy and Bioprocess Technology, Chinese Academy of Sciences, Qingdao, Shandong 266101, People’s Republic of China
    University of Chinese Academy of Sciences, Beijing 100049, People’s Republic of China
    § ∥ §Department of Physics and Hefei National Laboratory for Physical Sciences at the Microscale, and Synergetic Innovation Center of Quantum Information and Quantum Physics, University of Science and Technology of China, Hefei, Anhui 230026, People’s Republic of China
    Key Laboratory of Theoretical and Computational Chemistry in Universities of Shandong, Shandong University, Jinan, 250100, People’s Republic of China
    *Fax: +86-551-3602832. Tel.: +86-551-3602832. E-mail: [email protected]
    *Fax: +86-532-80662778. Tel.: +86-532-80662630. E-mail: [email protected]
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    The Journal of Physical Chemistry C

    Cite this: J. Phys. Chem. C 2015, 119, 16, 8417–8430
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    https://doi.org/10.1021/jp507746p
    Published March 30, 2015
    Copyright © 2015 American Chemical Society

    Abstract

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    A series of acene-modified zinc-porphyrin dyes (benzene to pentacene, denoted as LAC-1 to LAC-5) were chosen to examine their performance as photosensitizers in dye-sensitized solar cells (DSSCs). Their structural, electronic, and optical properties were investigated at the DFT/TDDFT levels using various theoretical models (i.e., the gas phase model and the implicit/explicit solvent model). The dye@TiO2 complex was used to investigate the dye/semiconductor interfaces using both the cluster and periodic models. After a careful examination of the dependence of the results on different theoretical approaches, some basic principles could be derived based on the theoretical investigation of structure–function relationships in isolated dyes and dye–TiO2 assemblies. Based on these ideas, some general suggestions can be proposed for the future design of dyes for use in DSSCs. For instance, the DFT functionals used in estimating the critical parameters for DSSCs should be carefully validated. Sometimes the performances of the DFT functionals can be improved by a specific energy-shift correction to compensate for systematic errors. Benchmark calculations indicated that the best approach for depicting the reduction potentials is either the M06-2X functional combined with the formula ΔEred = (E0E)GS or the B3LYP functional combined with Koopman’s Theorem. The best functional for estimating the excitation energies was found to be LC-ωPBE. The impact of significant thermal fluctuations on the optoelectronic properties of dyes may also be an important consideration in the prediction of more efficient dyes for use DSSCs. In contrast to the selection of DFT functionals, both the cluster and periodic models resulted in consistent views of the dye–TiO2 interactions, indicating that the use of either model should achieve reasonable results at least in the qualitative manner.

    Copyright © 2015 American Chemical Society

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    Supporting Information

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    Detailed photophysical and electrochemical values for the ground-state and excited-state features of isolated dyes calculated with different xc-functionals in THF solution and in the gas phase; the alignment between the frontier orbitals of LAC dyes and those of TiO2; the initial configuration obtained by randomly positioning the LAC and THF molecules within a cubic box; the optimized single-bridge structure of the LAC-3@(TiO2)38 and the structure of LAC-3@(TiO2)68; and the DOS (PDOS) of differently sized LAC@TiO2 at the PBE/SVP, B3LYP/SVP and BH&HLYP/SVP levels. This material is available free of charge via the Internet at http://pubs.acs.org.

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    Cited By

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    The Journal of Physical Chemistry C

    Cite this: J. Phys. Chem. C 2015, 119, 16, 8417–8430
    Click to copy citationCitation copied!
    https://doi.org/10.1021/jp507746p
    Published March 30, 2015
    Copyright © 2015 American Chemical Society

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