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
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 solv...
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| Format: | Article |
| Language: | English |
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MDPI AG
2018-09-01
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| Series: | Energies |
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| Online Access: | http://www.mdpi.com/1996-1073/11/10/2570 |
| _version_ | 1811307393799159808 |
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| author | Yogeshwaran Krishnan Aaron Byrne Niall J. English |
| author_facet | Yogeshwaran Krishnan Aaron Byrne Niall J. English |
| author_sort | Yogeshwaran Krishnan |
| collection | DOAJ |
| description | 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. |
| first_indexed | 2024-04-13T09:03:32Z |
| format | Article |
| id | doaj.art-bff1df366ce94a6e85294779f0c77b14 |
| institution | Directory Open Access Journal |
| issn | 1996-1073 |
| language | English |
| last_indexed | 2024-04-13T09:03:32Z |
| publishDate | 2018-09-01 |
| publisher | MDPI AG |
| record_format | Article |
| series | Energies |
| spelling | doaj.art-bff1df366ce94a6e85294779f0c77b142022-12-22T02:53:03ZengMDPI AGEnergies1996-10732018-09-011110257010.3390/en11102570en11102570Vibrational 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 SimulationYogeshwaran Krishnan0Aaron Byrne1Niall J. English2School of Chemical and Bioprocess Engineering, University College Dublin, Belfield, Dublin 4, IrelandSchool of Chemical and Bioprocess Engineering, University College Dublin, Belfield, Dublin 4, IrelandSchool of Chemical and Bioprocess Engineering, University College Dublin, Belfield, Dublin 4, IrelandThe 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.http://www.mdpi.com/1996-1073/11/10/2570dye-sensitised solar cellionic liquidab-initio molecular dynsmicsvibrational spectra |
| spellingShingle | Yogeshwaran Krishnan Aaron Byrne Niall J. English 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 Energies dye-sensitised solar cell ionic liquid ab-initio molecular dynsmics vibrational spectra |
| title | 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 |
| title_full | 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 |
| title_fullStr | 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 |
| title_full_unstemmed | 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 |
| title_short | 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 |
| title_sort | 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 |
| topic | dye-sensitised solar cell ionic liquid ab-initio molecular dynsmics vibrational spectra |
| url | http://www.mdpi.com/1996-1073/11/10/2570 |
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