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Vibrational Study of Iodide-Based Room-Temperature Ionic-Liquid Effects on Candidate N719-Chromophore/Titania Interfaces for Dye-Sensitised Solar-Cell Applications from Ab-Initio Based Molecular-Dynamics Simulation

Author

Listed:
  • Yogeshwaran Krishnan

    (School of Chemical and Bioprocess Engineering, University College Dublin, Belfield, Dublin 4, Ireland)

  • Aaron Byrne

    (School of Chemical and Bioprocess Engineering, University College Dublin, Belfield, Dublin 4, Ireland)

  • Niall J. English

    (School of Chemical and Bioprocess Engineering, University College Dublin, Belfield, Dublin 4, Ireland)

Abstract

The accurate ab-initio modelling of prototypical and well-representative photo-active interfaces for candidate dye-sensitised solar cells is a challenging problem. To this end, using ab-initio molecular-dynamics (AIMD) simulation based on Density Functional Theory (DFT), the effects of explicit solvation by iodide-based, I − [bmim] + room-temperature ionic liquids (RTILs) have been assessed on modelling a N719-chromophore sensitising dye adsorbed onto an anatase-titania (101) surface. In particular, the vibrational spectra for this model photo-active interface were calculated by means of Fourier transformed mass-weighted velocity autocorrelation functions. These were compared with experiment and against each other to gain an understanding of how using iodine-based RTILs as the electrolytic hole acceptor alters the dynamical properties of the widely-used N719 dye. The effect of Perdew-Burke-Ernzerhof (PBE) and Becke-Lee-Yang-Parr (BLYP) functionals on the vibrational spectra were assessed. PBE generally performed best in producing spectra which matched the typically expected experimental frequency modes.

Suggested Citation

  • Yogeshwaran Krishnan & Aaron Byrne & Niall J. English, 2018. "Vibrational Study of Iodide-Based Room-Temperature Ionic-Liquid Effects on Candidate N719-Chromophore/Titania Interfaces for Dye-Sensitised Solar-Cell Applications from Ab-Initio Based Molecular-Dynam," Energies, MDPI, vol. 11(10), pages 1-7, September.
  • Handle: RePEc:gam:jeners:v:11:y:2018:i:10:p:2570-:d:172203
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    Cited by:

    1. Lin Du & Yubo Wang & Wujing Wang & Xiangxiang Chen, 2018. "Studies on a Thermal Fault Simulation Device and the Pyrolysis Process of Insulating Oil," Energies, MDPI, vol. 11(12), pages 1-16, December.

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