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DFT-INDO/S modeling...
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Nazeeruddin, M. K.
(författare)
DFT-INDO/S modeling of new high molar extinction coefficient charge-transfer sensitizers for solar cell applications
- Artikel/kapitelEngelska2006
Förlag, utgivningsår, omfång ...
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2005-12-02
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American Chemical Society (ACS),2006
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printrdacarrier
Nummerbeteckningar
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LIBRIS-ID:oai:DiVA.org:kth-15390
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https://urn.kb.se/resolve?urn=urn:nbn:se:kth:diva-15390URI
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https://doi.org/10.1021/ic051727xDOI
Kompletterande språkuppgifter
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Språk:engelska
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Sammanfattning på:engelska
Ingår i deldatabas
Klassifikation
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Ämneskategori:ref swepub-contenttype
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Ämneskategori:art swepub-publicationtype
Anmärkningar
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QC 20100525
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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.
Ämnesord och genrebeteckningar
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differential-overlap technique
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nanocrystalline tio2 films
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intermediate neglect
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photoelectrochemical characterization
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electronic-structure
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ab-initio
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conversion
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complexes
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crystal
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recombination
Biuppslag (personer, institutioner, konferenser, titlar ...)
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Wang, Q.
(författare)
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Cevey, L.
(författare)
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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, AndersKTH,Organisk kemi(Swepub:kth)u1sn96q1
(författare)
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Lever, A. B. P.
(författare)
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Gratzel, M.
(författare)
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KTHOrganisk kemi
(creator_code:org_t)
Sammanhörande titlar
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Ingår i:Inorganic Chemistry: American Chemical Society (ACS)45:2, s. 787-7970020-16691520-510X
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Till lärosätets databas
- Av författaren/redakt...
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Nazeeruddin, M. ...
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Wang, Q.
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Cevey, L.
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Aranyos, V.
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Liska, P.
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Figgemeier, E.
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visa fler...
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Klein, C.
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Hirata, N.
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Koops, S.
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Haque, S. A.
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Durrant, J. R.
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Hagfeldt, Anders
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Lever, A. B. P.
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Gratzel, M.
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visa färre...
- Artiklar i publikationen
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Inorganic Chemis ...
- Av lärosätet
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Kungliga Tekniska Högskolan