Examinando por Autor "Schott Verdugo, Eduardo"

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    Calculated optical properties of polypyridine complexes and its possible use in solar cells
    (Universidad Andrés Bello, 2013) Schott Verdugo, Eduardo; Arratia Pérez, Ramiro; Facultad de Ciencias Exactas
    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. l