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Thermal Fluctuations on Förster Resonance Energy Transfer in Dyadic Solar Cell Sensitizers: A Combined Ab Initio Molecular Dynamics and TDDFT Investigation

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    Thermal Fluctuations on Förster Resonance Energy Transfer in Dyadic Solar Cell Sensitizers: A Combined Ab Initio Molecular Dynamics and TDDFT Investigation
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    † Computational Laboratory for Hybrid/Organic Photovoltaics (CLHYO), CNR-ISTM, Via Elce di Sotto 8, 06123 Perugia, Italy
    ‡ Relativistic Molecular Physics (ReMoPh) Group, Ph.D. Program in Molecular Physical Chemistry, Universidad Andrés Bello, Av. República 275, Santiago 8370146, Chile
    *(S.R.) E-mail: [email protected]
    *(M.P.) E-mail: [email protected]
    *(F.D.A.) E-mail: [email protected]
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    The Journal of Physical Chemistry C

    Cite this: J. Phys. Chem. C 2015, 119, 29, 16490–16499
    Click to copy citationCitation copied!
    https://doi.org/10.1021/acs.jpcc.5b04921
    Published June 26, 2015
    Copyright © 2015 American Chemical Society
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    Abstract

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    Förster resonance energy transfer (FRET) is a key process in dyadic dye-sensitized solar cells (DSSCs) where an “antenna” donor has the role of collecting photons and redirecting the captured energy to an adsorbed-dye acceptor unit. Despite its popularity in, e.g., biology, where FRET rates are used to derive structural information on fairly complex systems, relatively few studies have appeared in the DSSCs field. These were based, to the best of our knowledge, either on a static modeling of FRET or on the so called isotropic regime assuming an isotropic motion of the donor/acceptor units and uncorrelated donor/acceptor relative distance and orientation. In this paper we carry out a combined Car–Parrinello molecular dynamics and TDDFT investigation to unravel the impact of thermal fluctuations on FRET in two dyadic carbazole–phenothiazine dye sensitizers. Both isolated and full-packed adsorption conditions are considered, mimicking the dye adsorption topology on TiO2. Results are discussed in relation to the above mentioned models and rationalized in terms of the structural differences of the considered dyes. We find a considerable difference between the FRET rates calculated at zero temperature and the results obtained by including thermal fluctuations, highlighting an important role of the latter in determining FRET rates in dyadic donor–acceptor dye-sensitized solar cells.

    Copyright © 2015 American Chemical Society

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    Cited By

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    This article is cited by 6 publications.

    1. Mattia Anzola, Cristina Sissa, Anna Painelli, Ali A. Hassanali, Luca Grisanti. Understanding Förster Energy Transfer through the Lens of Molecular Dynamics. Journal of Chemical Theory and Computation 2020, 16 (12) , 7281-7288. https://doi.org/10.1021/acs.jctc.0c00893
    2. Stephan Kupfer, Daniel Kinzel, Michael Siegmann, Jule Philipp, Benjamin Dietzek, and Stefanie Gräfe . Fate of Photoexcited Molecular Antennae - Intermolecular Energy Transfer versus Photodegradation Assessed by Quantum Dynamics. The Journal of Physical Chemistry C 2018, 122 (6) , 3273-3285. https://doi.org/10.1021/acs.jpcc.7b12190
    3. Valérie Vaissier and Troy Van Voorhis . Geometry of Molecular Motions in Dye Monolayers at Various Coverages. The Journal of Physical Chemistry C 2017, 121 (23) , 12562-12568. https://doi.org/10.1021/acs.jpcc.7b02416
    4. Susanna Monti, Mariachiara Pastore, Cui Li, Filippo De Angelis, and Vincenzo Carravetta . Theoretical Investigation of Adsorption, Dynamics, Self-Aggregation, and Spectroscopic Properties of the D102 Indoline Dye on an Anatase (101) Substrate. The Journal of Physical Chemistry C 2016, 120 (5) , 2787-2796. https://doi.org/10.1021/acs.jpcc.5b11332
    5. Jie Yang, Xing-Liang Peng, Zhu-Zhu Sun, Shuai Feng, Wei-Lu Ding, Hong-Yan He, Ze-Sheng Li. Understanding the effects of the co-sensitizing ratio on the surface potential, electron injection efficiency, and Förster resonance energy transfer. Physical Chemistry Chemical Physics 2020, 22 (10) , 5568-5576. https://doi.org/10.1039/C9CP06028F
    6. Mariachiara Pastore, Thibaud Etienne, Filippo De Angelis. Structural and electronic properties of dye-sensitized TiO 2 for solar cell applications: from single molecules to self-assembled monolayers. Journal of Materials Chemistry C 2016, 4 (20) , 4346-4373. https://doi.org/10.1039/C6TC00554C
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    The Journal of Physical Chemistry C

    Cite this: J. Phys. Chem. C 2015, 119, 29, 16490–16499
    Click to copy citationCitation copied!
    https://doi.org/10.1021/acs.jpcc.5b04921
    Published June 26, 2015
    Copyright © 2015 American Chemical Society
    Request reuse permissions

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