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DFT-INDO/S modeling...
DFT-INDO/S modeling of new high molar extinction coefficient charge-transfer sensitizers for solar cell applications
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Nazeeruddin, M. K. (författare)
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Wang, Q. (författare)
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Cevey, L. (författare)
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visa fler...
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Aranyos, V. (författare)
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Liska, P. (författare)
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Figgemeier, E. (författare)
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Klein, C. (författare)
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Hirata, N. (författare)
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Koops, S. (författare)
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Haque, S. A. (författare)
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Durrant, J. R. (författare)
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- Hagfeldt, Anders (författare)
- KTH,Organisk kemi
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Lever, A. B. P. (författare)
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Gratzel, M. (författare)
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visa färre...
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(creator_code:org_t)
- 2005-12-02
- 2006
- Engelska.
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Ingår i: Inorganic Chemistry. - : American Chemical Society (ACS). - 0020-1669 .- 1520-510X. ; 45:2, s. 787-797
- Relaterad länk:
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https://urn.kb.se/re...
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https://doi.org/10.1...
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Abstract
Ämnesord
Stäng
- A new ruthenium(II) complex, tetrabutylammonium [ruthenium (4-carboxylic acid-4'-carboxylate-2,2'-bipyridine)(4,4'-di(2-(3,6-dimethoxyphenyl)ethenyl)-2,2'-bipyridine)(NCS)(2)] (N945H), was synthesized and characterized by analytical, spectroscopic, and electrochemical techniques. The absorption spectrum of the N945H sensitizer is dominated by metal-to-ligand charge-transfer (MLCT) transitions in the visible region, with the lowest allowed MLCT bands appearing at 25 380 and 18 180 cm(-1). The molar extinction coefficients of these bands are 34 500 and 18 900 M-1 cm(-1), respectively, and are significantly higher when compared to than those of the standard sensitizer cis-dithiocyanatobis(4,4'-dicarboxylic acid-2,2'-bipyridine)ruthenium(II). An INDO/S and density functional theory study of the electronic and optical properties of N945H and of N945 adsorbed on TiO2 was performed. The calculations point out that the top three frontier-filled orbitals have essentially ruthenium 4d (t(2g) in the octahedral group) character with sizable contribution coming from the NCS ligand orbitals. Most critically the calculations reveal that, in the TiO2-bound N945 sensitizer, excitation directs charge into the carboxylbipyridine ligand bound to the TiO2 surface. The photovoltaic data of the N945 sensitizer using an electrolyte containing 0.60 M butylmethylimidazolium iodide, 0.03 M I-2, 0.10 M guanidinium thiocyanate, and 0.50 M tert-butylpyridine in a mixture of acetonitrile and valeronitrile (volume ratio = 85:15) exhibited a short-circuit photocurrent density of 16.50 +/- 0.2 mA cm(-2), an open-circuit voltage of 790 +/- 30 mV, and a fill factor of 0.72 +/- 0.03, corresponding to an overall conversion efficiency of 9.6% under standard AM (air mass) 1.5 sunlight, and demonstrated a stable performance under light and heat soaking at 80 degrees C.
Nyckelord
- differential-overlap technique
- nanocrystalline tio2 films
- intermediate neglect
- photoelectrochemical characterization
- electronic-structure
- ab-initio
- conversion
- complexes
- crystal
- recombination
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- Av författaren/redakt...
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Nazeeruddin, M. ...
-
Wang, Q.
-
Cevey, L.
-
Aranyos, V.
-
Liska, P.
-
Figgemeier, E.
-
visa fler...
-
Klein, C.
-
Hirata, N.
-
Koops, S.
-
Haque, S. A.
-
Durrant, J. R.
-
Hagfeldt, Anders
-
Lever, A. B. P.
-
Gratzel, M.
-
visa färre...
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Inorganic Chemis ...
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