First Principles Modeling of Eosin-Loaded ZnO Films: A Step toward the Understanding of Dye-Sensitized Solar Cell Performances

Labat, Frédèric; Ciofini, Ilaria; Hratchian, Hrant P.; Frisch, Mike J.; Raghavachari, Krishnan; Adamo, Carlo

doi:10.1021/ja902833s

Cited by 129 publications

(125 citation statements)

References 87 publications

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“…We trimmed the SC/40 database by deleting seven of the semiconductors for which there are no experimental values for either the lattice constant, the bandgap, or both and three semiconductors for which we had serious difficulties in obtaining converged self-consistent field solutions, even using a very high number of k points. This leaves 30 semiconductors, to which we added ZnO data 32,33 because of its importance in applications, [34][35][36][37][38] and strong theoretical interest, [39][40][41][42][43] for a total of 31 semiconductors. We then created two databases, SLC34 with 34 semiconductor lattice constants and SBG31 with 31 semiconductor bandgaps.…”

Section: Test Set and Computational Detailsmentioning

confidence: 99%

Performance of the M11-L density functional for bandgaps and lattice constants of unary and binary semiconductors

Peverati¹,

Truhlar²

2012

The Journal of Chemical Physics

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The recently developed SOGGA11 and M11-L density functionals have been tested for the prediction of bandgaps and lattice constants by comparing to databases containing 31 bandgaps and 34 lattice constants. To make a comparative assessment we also test several other density functionals against the same databases; in particular, we test the local spin density approximation, PBE, PBEsol, SOGGA, TPSS, revTPSS, and M06-L local density functionals and the HSE screened-exchange hybrid nonlocal density functional; and for a subset of 13 lattice constants we also compare the mean errors to those of the AM05 and WC local density functionals and the HISS and HSEsol nonlocal density functionals. The tests show that, of the ten functionals tested against all 65 data, the SOGGA, PBEsol, and HSE functionals are the most accurate for lattice constants, whereas the HSE, M11-L, and M06-L density functionals are the most accurate for bandgaps. However, the SOGGA11 density functional is the most accurate generalized gradient approximation for bandgaps.

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Section: Test Set and Computational Detailsmentioning

confidence: 99%

Performance of the M11-L density functional for bandgaps and lattice constants of unary and binary semiconductors

Peverati¹,

Truhlar²

2012

The Journal of Chemical Physics

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“…Rose dye is the next most photosensitive dye that provides good photocurrent value. C dye is 44 although the efficiency of cells is not high as these photoelectrodes were prepared 2 months before their characterization. It is well known that most of the organic dyes undergo degradation when they are adsorbed on the surface of a semiconductor, such as TiO 2 or ZnO, which can cause catalytic photodegradation.…”

Section: Resultsmentioning

confidence: 99%

A Comparative Study of Nanostructured TiO2, ZnO and Bilayer TiO2/ZnO Dye-Sensitized Solar Cells

Rani

Tripathi

2015

Journal of Elec Materi

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Titanium dioxide (TiO 2 ), Zinc oxide (ZnO) and bilayer TiO 2 /ZnO (TZO) based cells have been developed and sensitized with five organic dyes and one cocktail dye composed of five dyes. Photovoltaic performance of TiO 2 and ZnO solar cell sensitized with six dyes is compared to that of bilayer TZO cells. The forward current is found to increase with applied voltage in the range V £ 0.4 V, which is dominated by thermionic emission, whereas in 0.4 £ V £ 0.7 V, the current transport is due to space charge-limited current controlled by exponential trap distribution in all devices. The combined properties of the materials enhance the efficiency of composite TZO cells. TiO 2 permits the formation of an energy barrier at the ZnO electrode/electrolyte interface, which reduces the back electron transfer from the conduction band of ZnO to I 3 À in the electrolyte. Also, due to the TiO 2 layer on the ZnO, the latter forms a compact layer between flourine-doped tin oxide (FTO)/TiO 2 which benefits the fast electron transfer from TiO 2 to ZnO to FTO glass. This reduces the charge recombination occurring at the ZnO/FTO interface leading to higher open circuit voltage (V oc ), higher short circuit current (J sc ), lower series resistance (R s ), and in turn higher efficiency in TZO solar cells as compared to ZnO cells. Among the six dyes, Eosin-Y and Rose Bengal dye gave the best performance as sensitizers with TZO.

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“…One way to ameliorate this is to use a symmetric model – including adsorbates at both surfaces of the slab[15]. …”

Section: Experimental and Theoretical Methodsmentioning

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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First Principles Modeling of Eosin-Loaded ZnO Films: A Step toward the Understanding of Dye-Sensitized Solar Cell Performances

Cited by 129 publications

References 87 publications

Performance of the M11-L density functional for bandgaps and lattice constants of unary and binary semiconductors

Performance of the M11-L density functional for bandgaps and lattice constants of unary and binary semiconductors

A Comparative Study of Nanostructured TiO2, ZnO and Bilayer TiO2/ZnO Dye-Sensitized Solar Cells

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

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