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Role of electronic structure of ruthenium polypyridyl dyes in the photoconversion efficiency of dye‐sensitized solar cells: Semiempirical investigation by K. Srikanth; V. R. Marathe; Manoj K. Mishra is a Physics and Astronomy article available to read on EtoBox.

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## Abstract ZINDO/S calculations on __cis__‐Ru(4,4′‐dicarboxy‐2,2′‐bipyridine)~2~(X)~2~ and __cis__‐Ru(5,5′‐dicarboxy‐2,2′‐bipyridine)~2~(X)~2~ complexes where X = Cl^−^, CN^−^, and NCS^−^ reveal that the highest occupied molecular orbital (HOMO) of these complexes has a large amplitude on both the nonchromophoric ligand X and the central ruthenium atom. The lowest‐energy metal to ligand charge transfer (MLCT) transition in these complexes involves electron transfer from ruthenium as well as the halide/pseudohalide ligand to the polypyridyl ligand. The contribution of the halide/pseudohalide ligand(X) to the HOMO affects the total amount of charge transferred to the polypyridyl ligand and hence the photoconversion efficiency. The virtual orbitals involved in the second MLCT transition in 4,4′‐dicarboxy‐2,2′‐bipyridine complexes have higher electron density on the COOH group compared to the lowest unoccupied molecular orbital and hence a stronger electronic coupling with the TiO~2~ surface and higher injection efficiency at shorter wavelengths. In comparison, the virtual orbitals involved in the second MLCT transition in 5,5′‐dicarboxy‐2,2′‐bipyridine complexes have lesser electron

Who reads Role of electronic structure of ruthenium polypyridyl dyes in the photoconversion efficiency of dye‐sensitized solar cells: Semiempirical investigation?

Author

K. Srikanth; V. R. Marathe; Manoj K. Mishra

Publisher

John Wiley and Sons; Wiley (John Wiley & Sons); John Wiley & Sons Inc.; Wiley (ISSN 0020-7608)

Published

2002

Language

EN

Field

Physics and Astronomy (Physical Sciences)