MacLeod-Carey, DesmondArratia Pérez, RamiroAparecida Barboza, , Cristina.2022-06-302022-06-302013https://repositorio.unab.cl/xmlui/handle/ria/23084Tesis ( Doctor Fisicoquímica Molecular)In this Thesis quantum chemical tools have been used to gain more information about physicochemical properties of organic and inorganic molecules that could be used as semiconductors for photovoltaic ce lis of tandem type. Into this context, severa( levels of theory have been used to validate the methodologies chosen for the calculations, fron density functional have been used to validate the methodologies chosen for the calculations, f om density functional theory (DFT and time dependent-DFT) to post-Hartree-Fock methods (Coupled-Cluster Singles and Doubles - CCSD). Fluorene, a model molecule used as semiconductor for organic electronics was employed to carry out this benchmark study. Following an analysis of the structural and optical prope1ties of dimers of fluorenes, pentalenes and indenofluorenes (fluorenacenes and fluorenaphenes) derivatives were done. The electronic delocalization of these molecules were also evaluated, due to their importance in the processes of charge transfer that occur in photovoltaic devices. Besides on the organic molecules, properties of copper clusters were also calculated, in order to evaluate if those molecules could also be used as semiconductors. Our results suggest that is possible to modulate the electronic properties of the compounds studied, as well to combine them in order to get a better coverage of the solar spectrum, leading to a more efficient photovoltaic solar device. The strong directionality of the electronic transitions of the copper clusters indicates that them could be used as donor materia Is, while the organic small molecules could be used as acceptors, improving the charge transfer in photovoltaic solar devices.enSemiconductores, Células Fotovoltaicas.Tesis