Modeling Dye-Sensitized Solar Cells: From Theory to Experiment

Bahers, Tangui Le; Pauporté, Thierry; Lainé, Philippe P.; Labat, Frédèric; Adamo, Carlo; Ciofini, Ilaria

doi:10.1021/jz400046p

Cited by 110 publications

(97 citation statements)

References 46 publications

(62 reference statements)

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“…Photoinduced charge-transfer excited states play a key role in several applications, notably in dye sensitized solar cells (DSSC) [159][160][161][162][163]. In DSSC, the absorption of light by a dye anchored on a semi-conducting surface, typically a metallic oxide, induces a CT on the dye which eventually leads to charge separation, the electron (or the hole) being injected into the semi-conductor.…”

Section: Charge-transfer Optimizationmentioning

confidence: 99%

Computational Molecular Electronic Spectroscopy with TD-DFT

Jacquemin

Adamo

2015

Topics in Current Chemistry

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In this chapter we present applications of TD-DFT aiming at reproducing and rationalizing the optical signatures of molecules, and, more precisely, the absorption and fluorescence spectra of conjugated compounds belonging to both organic and inorganic families. We particularly focus on the computations going beyond the vertical approximation, i.e., on the calculation of 0-0 energies and vibronic spectra with TD-DFT, and on large applications performed for "real-life" structures (organic and inorganic dyes, optimization of charge-transfer structures, rationalization of excited-state proton transfer, etc.). We present a series of recent applications of TD-DFT methodology for these different aspects. The main conclusions of TD-DFT benchmarks aiming at pinpointing the most suited exchange-correlation functionals are also discussed.

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Section: Charge-transfer Optimizationmentioning

confidence: 99%

Computational Molecular Electronic Spectroscopy with TD-DFT

Jacquemin

Adamo

2015

Topics in Current Chemistry

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“…With the increasing availability of more complex computational techniques, and the accumulated experience that modelling artefacts might have influenced results, it remains to be seen whether the same seven points are applicable in 2018. Previously overlooked detail such as the influence of the electrolyte and solvent molecules on device efficiency [81] might prove to be the source of future computational and experimental breakthroughs.…”

Section: Discussionmentioning

confidence: 99%

A perspective on using experiment and theory to identify design principles in dye-sensitized solar cells

Holliman

Kershaw

Connell

et al. 2018

Science and Technology of Advanced Materials

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Dye-sensitized solar cells (DSCs) have been the subject of wide-ranging studies for many years because of their potential for large-scale manufacturing using roll-to-roll processing allied to their use of earth abundant raw materials. Two main challenges exist for DSC devices to achieve this goal; uplifting device efficiency from the 12 to 14% currently achieved for laboratory-scale ‘hero’ cells and replacement of the widely-used liquid electrolytes which can limit device lifetimes. To increase device efficiency requires optimized dye injection and regeneration, most likely from multiple dyes while replacement of liquid electrolytes requires solid charge transporters (most likely hole transport materials – HTMs). While theoretical and experimental work have both been widely applied to different aspects of DSC research, these approaches are most effective when working in tandem. In this context, this perspective paper considers the key parameters which influence electron transfer processes in DSC devices using one or more dye molecules and how modelling and experimental approaches can work together to optimize electron injection and dye regeneration.

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“…Arylamine organic dyes (AOD) with donor (D), π-bridge (π), and acceptor (A) moieties for DSSCs have received great attention in the last decade because of their high molar absorption coefficient, low cost, and structural variety. In the case of DSSCs, a large number of experimental works are available [8], together with some theoretical studies [14]; joint experimental and theoretical [15][16][17] work is becoming the common research strategy. However, the development and optimization of materials for organic solar cells is, in general, not yet rational, but rather empirical.…”

Section: Introductionmentioning

confidence: 99%

Power Conversion Efficiency of Arylamine Organic Dyes for Dye-Sensitized Solar Cells (DSSCs) Explicit to Cobalt Electrolyte: Understanding the Structural Attributes Using a Direct QSPR Approach

et al. 2016

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Post silicon solar cell era involves light-absorbing dyes for dye-sensitized solar systems (DSSCs). Therefore, there is great interest in the design of competent organic dyes for DSSCs with high power conversion efficiency (PCE) to bypass some of the disadvantages of silicon-based solar cell technologies, such as high cost, heavy weight, limited silicon resources, and production methods that lead to high environmental pollution. The DSSC has the unique feature of a distance-dependent electron transfer step. This depends on the relative position of the sensitized organic dye in the metal oxide composite system. In the present work, we developed quantitative structure-property relationship (QSPR) models to set up the quantitative relationship between the overall PCE and quantum chemical molecular descriptors. They were calculated from density functional theory (DFT) and time-dependent DFT (TD-DFT) methods as well as from DRAGON software. This allows for understanding the basic electron transfer mechanism along with the structural attributes of arylamine-organic dye sensitizers for the DSSCs explicit to cobalt electrolyte. The identified properties and structural fragments are particularly valuable for guiding time-saving synthetic efforts for development of efficient arylamine organic dyes with improved power conversion efficiency.

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Modeling Dye-Sensitized Solar Cells: From Theory to Experiment

Cited by 110 publications

References 46 publications

Computational Molecular Electronic Spectroscopy with TD-DFT

Computational Molecular Electronic Spectroscopy with TD-DFT

A perspective on using experiment and theory to identify design principles in dye-sensitized solar cells

Power Conversion Efficiency of Arylamine Organic Dyes for Dye-Sensitized Solar Cells (DSSCs) Explicit to Cobalt Electrolyte: Understanding the Structural Attributes Using a Direct QSPR Approach

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