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

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.
Authors:
 [1]
  1. RIKEN, Advanced Institute for Computational Science, 7-1-26, Minatojima-minami-machi, Chuo-ku, Kobe, Hyogo 650-0047RIKEN (Japan)
Publication Date:
OSTI Identifier:
22499138
Resource Type:
Journal Article
Resource Relation:
Journal Name: AIP Conference Proceedings; Journal Volume: 1702; Journal Issue: 1; Conference: ICCMSE 2015: International conference of computational methods in sciences and engineering 2015, Athens (Greece), 20-23 Mar 2015; Other Information: (c) 2015 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS; ABSORPTION SPECTRA; DENSITY FUNCTIONAL METHOD; DYES; EXCITATION; FORBIDDEN TRANSITIONS; LIGANDS; L-S COUPLING; METALS; MOLECULES; PHOSPHINES; RELATIVISTIC RANGE; SENSITIZERS; SOLAR CELLS; SPIN; TAMM-DANCOFF METHOD; TIME DEPENDENCE; TRIPLETS