Modelado computacional de complejos dinucleares de cobre(I) y evaluación como sensibilizadores para celdas solares tipo Grätzel
DOI:
https://doi.org/10.59730/rer.v12n57a5Keywords:
DFT, co-sensibilizadores, DSSC, Cu(I), complejos dinuclearesAbstract
Dos complejos homolépticos dinucleares a base de cobre(I) y ligandos de piridil-triazol con sustituyentes de tiazol y tiadiazol se estudiaron por medio de cálculos de Teoría de Funcionales de la Densidad (DFT). Las propiedades optoelectrónicas fueron determinadas para su evaluación como potenciales sensibilizadores en celdas solares tipo Grätzel (DSSCs). Los compuestos estudiados mostraron propiedades estructurales deseables, presentando geometrías del tipo balancín sobre los centros de coordinación con valores de τ4 entre 0.42 y 0.45. Los niveles energéticos del orbital molecular más alto ocupado (HOMO) y del orbital molecular más bajo desocupado (LUMO) de los complejos dinucleares se encontraron en -6.59 eV y -3.17 eV para el primer complex y en -6.66 eV y -3.36 eV para el segundo compuesto, respectivamente. Además, las propiedades de absorción de luz visible los posicionan como excelentes candidatos para su utilización tanto como sensibilizadores como co-sensibilizadores debido a la variedad de bandas formadas, alcanzando los 526 nm, y las transiciones metal-ligando registradas.
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