Calculated optical properties of polypyridine complexes and its possible use in solar cells
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Fecha
2013
Autores
Profesor/a Guía
Facultad/escuela
Idioma
en
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Editor
Universidad Andrés Bello
Nombre de Curso
Licencia CC
Licencia CC
Resumen
A senes of polypyridyl complexes with tris-(2,2'-Bipyridine) and 2,2':6',2"-terpyridine
substituted dyes and Ru(II) or Os(II) as central metal were studied. The influence on the
variation of the substituents over the composition of the molecular orbitals, electronic
transitions and reactivity of these compounds was studied. A good agreement with tbe
previously reported experimental data, of the geometrical parameters and of the UV-Vis
transitions, was found for the complexes which have previous experimental reports. In these
theoretical calculations the -COOH anchor group to get attached to the semiconductor
surface was included. Using the charge transfer analysis and the orbitals that are involved in
the transitions, it was observed that the complexes that have electron-donor substituents
might be more efficient to donate electrons when they are attached to a semiconductor
surface than those complexes that have electron-acceptor substituents. Therefore the results
suggest that these dyes with electron-donor substituents will give better yields in
photocurrent generation. Also, the localization of the LUMO over the ligand that has the
anchor will help to improve electron injections into the TiO2 nanoparticles. We propase
here severa! not yet synthetized dyes, which could be used in this kind of devices, due to
their interesting molecular properties.
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Notas
Tesis (Doctor en Fisicoquímica Molecular)
Palabras clave
Células Solares, Polipiridinas