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

Research output: Contribution to journalArticle

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 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.

Original languageEnglish
Pages (from-to)2655-2660
Number of pages6
JournalJapanese Journal of Applied Physics, Part 1: Regular Papers and Short Notes and Review Papers
Volume46
Issue number4 B
DOIs
Publication statusPublished - Apr 24 2007

Fingerprint

Osmium
osmium
Ruthenium
ruthenium
Absorption spectra
Dyes
solar cells
dyes
destabilization
absorption spectra
orbitals
red shift
Density functional theory
Iron
density functional theory
iron
Electronic properties
Light absorption
optical spectrum
optical absorption

All Science Journal Classification (ASJC) codes

  • Engineering(all)
  • Physics and Astronomy(all)

Cite this

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; Koyama, Michihisa; Endou, Akira; Takaba, Hiromitsu; Kubo, Momoji; Del Carpio, Carlos A.; Miyamoto, Akira.

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 journalArticle

Govindasamy, Agalya ; Lv, Chen ; Tsuboi, Hideyuki ; Koyama, Michihisa ; Endou, Akira ; Takaba, Hiromitsu ; Kubo, Momoji ; Del Carpio, Carlos A. ; Miyamoto, Akira. / Theoretical investigation of the photophysical properties of black dye sensitizer [(H3-tctpy)M(NCS)3]- (M = Fe, Ru, Os) in dye sensitized solar cells. In: Japanese Journal of Applied Physics, Part 1: Regular Papers and Short Notes and Review Papers. 2007 ; Vol. 46, No. 4 B. pp. 2655-2660.
@article{0d27643bf3834c7e88b47b73057f91cd,
title = "Theoretical investigation of the photophysical properties of black dye sensitizer [(H3-tctpy)M(NCS)3]- (M = Fe, Ru, Os) in dye sensitized solar cells",
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.",
author = "Agalya Govindasamy and Chen Lv and Hideyuki Tsuboi and Michihisa Koyama and Akira Endou and Hiromitsu Takaba and Momoji Kubo and {Del Carpio}, {Carlos A.} and Akira Miyamoto",
year = "2007",
month = "4",
day = "24",
doi = "10.1143/JJAP.46.2655",
language = "English",
volume = "46",
pages = "2655--2660",
journal = "Japanese Journal of Applied Physics, Part 1: Regular Papers & Short Notes",
issn = "0021-4922",
publisher = "Institute of Physics",
number = "4 B",

}

TY - JOUR

T1 - Theoretical investigation of the photophysical properties of black dye sensitizer [(H3-tctpy)M(NCS)3]- (M = Fe, Ru, Os) in dye sensitized solar cells

AU - Govindasamy, Agalya

AU - Lv, Chen

AU - Tsuboi, Hideyuki

AU - Koyama, Michihisa

AU - Endou, Akira

AU - Takaba, Hiromitsu

AU - Kubo, Momoji

AU - Del Carpio, Carlos A.

AU - Miyamoto, Akira

PY - 2007/4/24

Y1 - 2007/4/24

N2 - 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.

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.

UR - http://www.scopus.com/inward/record.url?scp=34547916507&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=34547916507&partnerID=8YFLogxK

U2 - 10.1143/JJAP.46.2655

DO - 10.1143/JJAP.46.2655

M3 - Article

AN - SCOPUS:34547916507

VL - 46

SP - 2655

EP - 2660

JO - Japanese Journal of Applied Physics, Part 1: Regular Papers & Short Notes

JF - Japanese Journal of Applied Physics, Part 1: Regular Papers & Short Notes

SN - 0021-4922

IS - 4 B

ER -