Efecto de Fluoración en las Propiedades de Conducción del Sistema Donador-Aceptor-Donador BPEN(TPAM):
DOI:
https://doi.org/10.29105/qh12.03-339Palabras clave:
DFT, Energia solar, PerovskitaResumen
Los derivados de trifenilamina conformados por una molécula aromática central sustituida con un par de trifenilaminas metoxiladas (TPAM), es una familia de compuestos de la que se ha reportado una alta eficiencia de conversión fotovoltaica en celdas orgánicas de perovskita. Se estudiaron los efectos de fluoración de TPAM en las propiedades de conducción de una molécula de arquitectura donador-aceptor-donador (D-A-D) que emplea 2,3-bis(4-fenil)-2-butenodinitrilo(BPEN) como centro aceptor (BPEN(TPAM)2). Se calcularon las propiedades del compuesto BPEN(TPAM): a través de cálculos basados en la teoría del funcional de la densidad (DFT) y tight-binding (GFN1-xTB) para la optimización preliminar de las moléculas presentadas. Estos se realizaron con el funcional r2scan3e y el conjunto de base def2-mTZVPP. También, se compararon los resultados de r2scan-3c con otros funcionales y datos experimentales del pentaceno(PEN), perfluoropentaceno(PFP) y de 14-Bis(dimetilamino)-benceno(14BDMAB). Los resultados obtenidos para PEN, PEP y 14BDMAB con el funcional r9scan-3c son consistentes con los datos experimentales y los funcionales M06 y B3LYP. Empleando el funcional r2scan- 3c y la base def2-mTZVPP se optimizaron las estructuras de los dímeros y monómeros TPAM:-BPEN con los que se calcularon las energías de reorganización, el acoplamiento electrónico y los parámetros de reactividad química. La técnica de fluoración de los grupos terminales TPAM en la molécula BPEN-TPAM: reduce la velocidad de portadores de carga y la estabilidad quimica se incrementa.
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