Theoretical investigation on dye sensitizer solar cell: Spin-forbidden transition

Journal Article · Thu Dec 31 04:00:00 EST 2015 · AIP Conference Proceedings

DOI:https://doi.org/10.1063/1.4938828· OSTI ID:22499138

Imamura, Yutaka ^[1]

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1. RIKEN, Advanced Institute for Computational Science, 7-1-26, Minatojima-minami-machi, Chuo-ku, Kobe, Hyogo 650-0047RIKEN (Japan)

We studied spin-forbidden transitions of metal polypyridyl sensitizers by two-component relativistic time-dependent density functional theory with the spin-orbit interaction based on Tamm-Dancoff approximation. The singlet-to-triplet transition, which is assigned to a metal-to-ligand charge-transfer type excitation, appears for a phosphine-coordinated Ru(II), DX1. Absorption spectra of the modified DX1 molecules, whose Ru is replaced with Fe and Os, were also calculated for examining the effects of metals on the spin-orbit interaction.

• OSTI ID: 22499138
• Journal Information: AIP Conference Proceedings, Journal Name: AIP Conference Proceedings Journal Issue: 1 Vol. 1702; ISSN APCPCS; ISSN 0094-243X
• Country of Publication: United States
• Language: English

Related Subjects

71 CLASSICAL AND QUANTUM MECHANICS
GENERAL PHYSICS
ABSORPTION SPECTRA
DENSITY FUNCTIONAL METHOD
DYES
EXCITATION
FORBIDDEN TRANSITIONS
L-S COUPLING
LIGANDS
METALS
MOLECULES
PHOSPHINES
RELATIVISTIC RANGE
SENSITIZERS
SOLAR CELLS
SPIN
TAMM-DANCOFF METHOD
TIME DEPENDENCE
TRIPLETS