Theoretical Investigation of the Photophysical Properties of Black Dye Sensitizer [(H3-tctpy)M(NCS)3]- ($\text{M} = \text{Fe}$, Ru, Os) in Dye Sensitized Solar Cells
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概要
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The electronic properties and optical absorption spectrum of the photovoltaic sensitizer [(H3-tctpy)M(NCS)3]- ($\text{M} = \text{Fe}$, Ru and Os) in ethanol solvent are investigated using density functional theory/time-dependent density functional theory. The calculated absorption spectrum is in agreement with experiment for ruthenium complex, thus allowing an assignment of UV–visible spectral features of the dye. Red shift in the absorption spectrum is observed moving down the group from iron to osmium. The observed red shift in ruthenium and osmium complexes appears to be related to the destabilization of the occupied orbitals with t2g-NCS $\pi^{*}$ character. In osmium complex, the increase in the orbital splitting energy d (t2g–eg) is found due to the destabilization of the eg orbitals. The weak d–d transitions are observed only in iron and ruthenium complexes.
- Published by the Japan Society of Applied Physics through the Institute of Pure and Applied Physicsの論文
- 2007-04-30
著者
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Del Carpio
Department Of Applied Chemistry Graduate School Of Engineering Tohoku University
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Lv Chen
Department Of Applied Chemistry Graduate School Of Engineering Tohoku University
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Kubo Momoji
Department Of Applied Chemistry Graduate School Of Engineering Tohoku University
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GOVINDASAMY Agalya
Department of Applied Chemistry, Graduate School of Engineering, Tohoku University
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Takaba Hiromitsu
Department Of Applied Chemistry Graduate School Of Engineering Tohoku University
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Tsuboi Hideyuki
Department Of Applied Chemistry Graduate School Of Engineering Tohoku University
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Miyamoto Akira
Department Of Applied Chemistry Graduate School Of Engineering Tohoku University
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Endou Akira
Department Of Applied Chemistry Graduate School Of Engineering Tohoku University
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Koyama Michihisa
Department Of Applied Chemistry Graduate School Of Engineering Tohoku University
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Endou Akira
Department of Applied Chemistry, Graduate School of Engineering, Tohoku University, 6-6-11-1302 Aoba Aramaki, Aoba-ku, Sendai 980-8579, Japan
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Miyamoto Akira
Department of Applied Chemistry, Graduate School of Engineering, Tohoku University, 6-6-11-1302 Aoba Aramaki, Aoba-ku, Sendai 980-8579, Japan
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Tsuboi Hideyuki
Department of Applied Chemistry, Graduate School of Engineering, Tohoku University, 6-6-11-1302 Aoba Aramaki, Aoba-ku, Sendai 980-8579, Japan
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Koyama Michihisa
Department of Applied Chemistry, Graduate School of Engineering, Tohoku University, 6-6-11-1302 Aoba Aramaki, Aoba-ku, Sendai 980-8579, Japan
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Del Carpio
Department of Applied Chemistry, Graduate School of Engineering, Tohoku University, 6-6-11-1302 Aoba Aramaki, Aoba-ku, Sendai 980-8579, Japan
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Kubo Momoji
Department of Applied Chemistry, Graduate School of Engineering, Tohoku University, 6-6-11-1302 Aoba Aramaki, Aoba-ku, Sendai 980-8579, Japan
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Govindasamy Agalya
Department of Applied Chemistry, Graduate School of Engineering, Tohoku University, 6-6-11-1302 Aoba Aramaki, Aoba-ku, Sendai 980-8579, Japan
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Lv Chen
Department of Applied Chemistry, Graduate School of Engineering, Tohoku University, 6-6-11-1302 Aoba Aramaki, Aoba-ku, Sendai 980-8579, Japan
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