Theoretical investigation of the photophysical properties of black dye sensitizer [(H3-tctpy)M(NCS)3]- (M = Fe, Ru, Os) in dye sensitized solar cells

Agalya Govindasamy; Chen Lv; Hideyuki Tsuboi; Michihisa Koyama; Akira Endou; Hiromitsu Takaba; Momoji Kubo; Carlos A. Del Carpio; Akira Miyamoto

doi:10.1143/JJAP.46.2655

Theoretical investigation of the photophysical properties of black dye sensitizer [(H₃-tctpy)M(NCS)₃]^- (M = Fe, Ru, Os) in dye sensitized solar cells

Agalya Govindasamy, Chen Lv, Hideyuki Tsuboi, Michihisa Koyama, Akira Endou, Hiromitsu Takaba, Momoji Kubo, Carlos A. Del Carpio, Akira Miyamoto

Materials Design Division

Research output: Contribution to journal › Article › peer-review

10 Citations (Scopus)

Abstract

The electronic properties and optical absorption spectrum of the photovoltaic sensitizer [(H₃-tctpy)M(NCS)₃]^- (M = 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 t_2g-NCS π* character. In osmium complex, the increase in the orbital splitting energy d (t_2g-e_g) is found due to the destabilization of the e _g orbitals. The weak d-d transitions are observed only in iron and ruthenium complexes.

Original language	English
Pages (from-to)	2655-2660
Number of pages	6
Journal	Japanese Journal of Applied Physics, Part 1: Regular Papers and Short Notes and Review Papers
Volume	46
Issue number	4 B
DOIs	https://doi.org/10.1143/JJAP.46.2655
Publication status	Published - 2007 Apr 24

Keywords

Absorption spectrum
Black dye sensitizer
Density functional theory
Dye-sensitized solar cell
Time-dependent density functional theory

ASJC Scopus subject areas

Engineering(all)
Physics and Astronomy(all)

UN SDGs

This output contributes to the following UN Sustainable Development Goals (SDGs)

Access to Document

10.1143/JJAP.46.2655

Cite this

Govindasamy, A., Lv, C., Tsuboi, H., Koyama, M., Endou, A., Takaba, H., Kubo, M., Del Carpio, C. A., & Miyamoto, A. (2007). Theoretical investigation of the photophysical properties of black dye sensitizer [(H₃-tctpy)M(NCS)₃]^- (M = Fe, Ru, Os) in dye sensitized solar cells. Japanese Journal of Applied Physics, Part 1: Regular Papers and Short Notes and Review Papers, 46(4 B), 2655-2660. https://doi.org/10.1143/JJAP.46.2655

Theoretical investigation of the photophysical properties of black dye sensitizer [(H₃-tctpy)M(NCS)₃]^- (M = Fe, Ru, Os) in dye sensitized solar cells. / Govindasamy, Agalya; Lv, Chen; Tsuboi, Hideyuki et al.
In: Japanese Journal of Applied Physics, Part 1: Regular Papers and Short Notes and Review Papers, Vol. 46, No. 4 B, 24.04.2007, p. 2655-2660.

Research output: Contribution to journal › Article › peer-review

Govindasamy, A, Lv, C, Tsuboi, H, Koyama, M, Endou, A, Takaba, H, Kubo, M, Del Carpio, CA & Miyamoto, A 2007, 'Theoretical investigation of the photophysical properties of black dye sensitizer [(H₃-tctpy)M(NCS)₃]^- (M = Fe, Ru, Os) in dye sensitized solar cells', Japanese Journal of Applied Physics, Part 1: Regular Papers and Short Notes and Review Papers, vol. 46, no. 4 B, pp. 2655-2660. https://doi.org/10.1143/JJAP.46.2655

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abstract = "The electronic properties and optical absorption spectrum of the photovoltaic sensitizer [(H3-tctpy)M(NCS)3]- (M = 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 π* character. In osmium complex, the increase in the orbital splitting energy d (t2g-eg) is found due to the destabilization of the e g orbitals. The weak d-d transitions are observed only in iron and ruthenium complexes.",

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AU - Endou, Akira

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AB - The electronic properties and optical absorption spectrum of the photovoltaic sensitizer [(H3-tctpy)M(NCS)3]- (M = 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 π* character. In osmium complex, the increase in the orbital splitting energy d (t2g-eg) is found due to the destabilization of the e g orbitals. The weak d-d transitions are observed only in iron and ruthenium complexes.

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