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

Yogeshwaran Krishnan, Aaron Byrne and Niall J. English
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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

Energies, 2018, vol. 11, issue 10, 1-7

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.

Keywords: dye-sensitised solar cell; ionic liquid; ab-initio molecular dynsmics; vibrational spectra (search for similar items in EconPapers)
JEL-codes: Q Q0 Q4 Q40 Q41 Q42 Q43 Q47 Q48 Q49 (search for similar items in EconPapers)
Date: 2018
References: View complete reference list from CitEc
Citations: View citations in EconPapers (1)

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