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Improvement of photovoltaic performance by substituent effect of donor and acceptor structure of TPA-based dye-sensitized solar cells

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Abstract

We report a computational study of a series of organic dyes built with triphenylamine (TPA) as an electron donor group. We designed a set of six dyes called (TPA-n, where n = 0–5). In order to enhance the electron-injection process, the electron-donor effect of some specific substituent was studied. Thus, we gave insights into the rational design of organic TPA-based chromophores for use in dye-sensitized solar cells (DSSCs). In addition, we report the HOMO, LUMO, the calculated excited state oxidized potential Edye*(eV) and the free energy change for electron-injection ΔGinject(eV), and the UV-visible absorption bands for TPA-n dyes by a time-dependent density functional theory (TDDFT) procedure at the B3LYP and CAM-B3LYP levels with solvent effect. The results demonstrate that the introduction of the electron-acceptor groups produces an intramolecular charge transfer showing a shift of the absorption wavelengths of TPA-n under studies.

Several organic dyes TPA-n with different donors and acceptors are modeled. A strong conjugation acrros the donor and anchoring groips (TPA-n) bas been studied. Candidate TPA-3 shows a promising results.

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Acknowledgments

This work has been funded by Grants Conicyt-Aka-ERNC-001, Fondecyt 1140503 and 1150629, and Project RC120001 of the Iniciativa Científica Milenio (ICM) del Ministerio de Economía, Fomento y Turismo del Gobierno de Chile. N.I. wants to acknowledge the Fondecyt grant N° 11140770.

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Authors and Affiliations

  1. Inorganic Chemistry and Molecular Material center and Theoretical and computational chemistry center, Facultad de Ingeniería, Universidad Autonoma de Chile, El Llano Subercaseaux 2801, San Miguel, Santiago, Chile

    Natalia Inostroza & Cristian Linares-Flores

  2. Departmento de Química, Facultad de Ciencias, Universidad de Chile, P.O. Box 653, Las Palmeras 3425, Ñuñoa, Santiago, Chile

    Fernando Mendizabal & Carlos Orellana

  3. Doctorado en Fisicoquímica Molecular, Relativistic Molecular Physics (ReMoPh) Group, Universidad Andrés Bello, República 275, Santiago, Chile

    Ramiro Arratia-Pérez

  4. Departamento de Química, Facultad de Ciencias Básicas, Universidad Metropolitana de Ciencias de la Educación, Casilla 147, Santiago, Chile

    Carlos Orellana

  5. Núcleo Milenio de Ingeniería Molecular para Catálisis y Biosensores, ICM, Santiago, Chile

    Fernando Mendizabal & Ramiro Arratia-Pérez

Authors
  1. Natalia Inostroza
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  2. Fernando Mendizabal
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  3. Ramiro Arratia-Pérez
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  4. Carlos Orellana
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  5. Cristian Linares-Flores
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Corresponding author

Correspondence to Fernando Mendizabal.

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Inostroza, N., Mendizabal, F., Arratia-Pérez, R. et al. Improvement of photovoltaic performance by substituent effect of donor and acceptor structure of TPA-based dye-sensitized solar cells. J Mol Model 22, 25 (2016). https://doi.org/10.1007/s00894-015-2893-9

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  • DOI: https://doi.org/10.1007/s00894-015-2893-9

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