Modelización molecular de compuestos orgánicos basados en trifenilamina con aplicaciones en OLEDs
Fecha
2021-07-09
Autores
Título de la revista
ISSN de la revista
Título del volumen
Editor
Jaén: Universidad de Jaén
Resumen
A nivel industrial y académico, los diodos orgánicos de emisión de luz (OLEDs) han recibido una gran atención dado que estos conllevan grandes ventajas con respecto a otros sistemas de iluminación como los LEDs, tales como fácil fabricación a gran escala, rápida respuesta, propiedades emisoras, alta eficiencia en la iluminación, gran rendimiento en pantallas de todo color, etc. En este Trabajo Fin de Grado se ha realizado un estudio mecanocuántico mediante química computacional de cuatro compuestos sintetizados recientemente con estructura donor-aceptor, los cuales llevan como unidad donadora la trifenilamina (TPA), y como aceptora, triazol y pirazol. Para dichos compuestos se han determinado las propiedades fotofísicas, de inyección y transporte de carga. En concreto, se han calculado el bandgap, potencial de ionización y afinidad electrónica, energía de reorganización de huecos y electrones, y transiciones electrónicas, dado que sus aplicaciones en el campo de la electrónica orgánica dependerán de las mismas. Con ello se pretende indagar acerca de cuáles serían apropiados para diseñar nuevos materiales más eficientes para su uso en dispositivos OLEDs.
On an industrial and academic level, organic light-emitting diodes (OLEDs) have received a lot of attention as they have great advantages over other lighting systems such as LEDs, due to easy large-scale manufacture, quick response, emitting properties, high lighting efficiency, great performance on full-color screens, etc. In this Final Degree Project, a quantum-mechanical study has been carried out using computational chemistry to four compounds, recently synthesized with a donor-acceptor structure, which have triphenylamine (TPA) as donor unit, and triazole and pyrazole as acceptor unit. The photophysical, injection and charge transport properties have been determined for these compounds. Specifically, the bandgap, ionization potential and electron affinity, reorganization energy of holes and electrons and electronic transitions have been calculated, due to their applications in the field of organic electronics will depend of them. This is intended to find which ones would be appropriate to design new and more efficient materials for use in OLED devices.
On an industrial and academic level, organic light-emitting diodes (OLEDs) have received a lot of attention as they have great advantages over other lighting systems such as LEDs, due to easy large-scale manufacture, quick response, emitting properties, high lighting efficiency, great performance on full-color screens, etc. In this Final Degree Project, a quantum-mechanical study has been carried out using computational chemistry to four compounds, recently synthesized with a donor-acceptor structure, which have triphenylamine (TPA) as donor unit, and triazole and pyrazole as acceptor unit. The photophysical, injection and charge transport properties have been determined for these compounds. Specifically, the bandgap, ionization potential and electron affinity, reorganization energy of holes and electrons and electronic transitions have been calculated, due to their applications in the field of organic electronics will depend of them. This is intended to find which ones would be appropriate to design new and more efficient materials for use in OLED devices.