Design of New Triphenylamine-Sensitized Solar Cells: A Theoretical Approach

Julien Preat; Denis Jacquemin; Eric A. Perpète

doi:10.1021/es100920j

Design of New Triphenylamine-Sensitized Solar Cells: A Theoretical Approach

Julien Preat, Denis Jacquemin, Eric A. Perpète

Unit of theoretical and structural physico-chemistry

Research output: Contribution to journal › Article › peer-review

Abstract

This work reports a theoretical study of the photovoltaic properties of a series of original conjugated metal-free organic dyes containing the triphenylamine (TPA) moiety. These compounds have recently been developed for dye sensitized solar cells (DSSCs). Our (TD)DFT-based procedure made it possible to get insights into the geometrical and electronic structures of the dyes and to unravel the structural modifications optimizing the properties of TPA-based DSSCs. In particular, we aimed at improving the electron injection process as well as the light harvesting efficiency of the dyes. On the other hand, molecular dynamic (MD) investigations of the kinetics of the regeneration step have been performed for both "classical" (CHCl₃/I3 ^-/I^-/Li⁺) and iodide imidazolium-based solvent-free electrolytes (DMII⁺/I^-). The MD simulations helped to understand the regeneration mechanism for the solvent-free electrolyte: it combines the DMII⁺/DMII⁰ couple to the I₃ ^-/I^- redox system which acts as a "mediator". © 2010 American Chemical Society.

Original language	English
Pages (from-to)	5666-5671
Number of pages	6
Journal	Environmental Science and Technology
Volume	44
Issue number	14
DOIs	https://doi.org/10.1021/es100920j
Publication status	Published - 15 Jul 2010

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title = "Design of New Triphenylamine-Sensitized Solar Cells: A Theoretical Approach",

abstract = "This work reports a theoretical study of the photovoltaic properties of a series of original conjugated metal-free organic dyes containing the triphenylamine (TPA) moiety. These compounds have recently been developed for dye sensitized solar cells (DSSCs). Our (TD)DFT-based procedure made it possible to get insights into the geometrical and electronic structures of the dyes and to unravel the structural modifications optimizing the properties of TPA-based DSSCs. In particular, we aimed at improving the electron injection process as well as the light harvesting efficiency of the dyes. On the other hand, molecular dynamic (MD) investigations of the kinetics of the regeneration step have been performed for both {"}classical{"} (CHCl3/I3 -/I-/Li+) and iodide imidazolium-based solvent-free electrolytes (DMII+/I-). The MD simulations helped to understand the regeneration mechanism for the solvent-free electrolyte: it combines the DMII+/DMII0 couple to the I3 -/I- redox system which acts as a {"}mediator{"}. {\textcopyright} 2010 American Chemical Society.",

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T2 - A Theoretical Approach

AU - Preat, Julien

AU - Jacquemin, Denis

AU - Perpète, Eric A.

PY - 2010/7/15

Y1 - 2010/7/15

N2 - This work reports a theoretical study of the photovoltaic properties of a series of original conjugated metal-free organic dyes containing the triphenylamine (TPA) moiety. These compounds have recently been developed for dye sensitized solar cells (DSSCs). Our (TD)DFT-based procedure made it possible to get insights into the geometrical and electronic structures of the dyes and to unravel the structural modifications optimizing the properties of TPA-based DSSCs. In particular, we aimed at improving the electron injection process as well as the light harvesting efficiency of the dyes. On the other hand, molecular dynamic (MD) investigations of the kinetics of the regeneration step have been performed for both "classical" (CHCl3/I3 -/I-/Li+) and iodide imidazolium-based solvent-free electrolytes (DMII+/I-). The MD simulations helped to understand the regeneration mechanism for the solvent-free electrolyte: it combines the DMII+/DMII0 couple to the I3 -/I- redox system which acts as a "mediator". © 2010 American Chemical Society.

AB - This work reports a theoretical study of the photovoltaic properties of a series of original conjugated metal-free organic dyes containing the triphenylamine (TPA) moiety. These compounds have recently been developed for dye sensitized solar cells (DSSCs). Our (TD)DFT-based procedure made it possible to get insights into the geometrical and electronic structures of the dyes and to unravel the structural modifications optimizing the properties of TPA-based DSSCs. In particular, we aimed at improving the electron injection process as well as the light harvesting efficiency of the dyes. On the other hand, molecular dynamic (MD) investigations of the kinetics of the regeneration step have been performed for both "classical" (CHCl3/I3 -/I-/Li+) and iodide imidazolium-based solvent-free electrolytes (DMII+/I-). The MD simulations helped to understand the regeneration mechanism for the solvent-free electrolyte: it combines the DMII+/DMII0 couple to the I3 -/I- redox system which acts as a "mediator". © 2010 American Chemical Society.

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JF - Environmental Science and Technology

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ER -

Design of New Triphenylamine-Sensitized Solar Cells: A Theoretical Approach

Abstract

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