Análisis computacional de sensibilizadores D–π–A a base de trifenilamina con sustituyentes metílicos para su potencial aplicación en celdas solares sensibilizadas por colorante
DOI:
https://doi.org/10.59730/rer.v13n60a1Keywords:
DSSC, sensibilizador, DFT, trifenilamina, metilAbstract
Se analizaron cuatro sensibilizadores del tipo donador–π–aceptor (D–π–A), basados en trifenilamina con distintos grupos funcionales: metil (-CH3), dimetilamino [-N(CH3)2] y metoxi (-OCH3), para su posible aplicación en celdas solares sensibilizadas con colorante (DSSC, por sus siglas en inglés). Para el cálculo de las geometrías se empleó la teoría del funcional de la densidad (DFT) con el nivel M06/6-31G(d). Asimismo, se analizaron los ángulos diedros más importantes de los sensibilizadores. Se realizó el análisis de los niveles de energía HOMO y LUMO, así como la transferencia de carga. Los espectros de absorción se calcularon con la teoría del funcional de la densidad dependiente del tiempo (TD-DFT) y el nivel de cálculo M06-2X/6-31G(d). Los parámetros de reactividad química permitieron evaluar si los compuestos presentan las propiedades requeridas para su uso como sensibilizadores. Finalmente, se determinó la energía libre de inyección de electrones (ΔGinjec) y la eficiencia de recolección de luz (LHE, por sus siglas en inglés).
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