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La importancia de las interacciones intermoleculares en la evaluación de las movilidades de salto en los transistores

Stefan T Bromley¹, Marta Mas-Torrent, Peter Hadley

¹Ceramic Membrane Centre, The Pore, DelftChemTech, Delft University of Technology, Julianalaan 136, 2628 BL Delft, The Netherlands. s.t.bromley@tnw.tudelft.nl

Journal of the American Chemical Society

|May 27, 2004

Resumen

La alta movilidad en los transistores DT-TTF se entiende considerando las interacciones intermoleculares. Este estudio computacional revela que el DT-TTF es

Área de la Ciencia:

Ciencia de los materiales Ciencia de los materiales.
Química computacional es la química computacional.
Electrónica orgánica y electrónica orgánica.

Sus antecedentes:

Los transistores orgánicos de efecto de campo (OFET) son cruciales para la electrónica flexible.
La movilidad del portador de alta carga es una métrica de rendimiento clave para los OFET.
El diitiofeno-tetratiafulvaleno (DT-TTF) exhibe una prometedora alta movilidad.

Objetivo del estudio:

Investigar computacionalmente los factores que contribuyen a la alta movilidad del portador de carga en los transistores DT-TTF.
Para comparar los factores determinantes de la movilidad de DT-TTF con los del pentaceno.
Para aclarar el papel de las interacciones intermoleculares y la energía de reorganización en el transporte de carga.

Principales métodos:

Medida extendida del cálculo de la energía de reorganización (lambdareorg).
Estudio computacional de moléculas DT-TTF aisladas y incrustadas en cristales.
Análisis de las interacciones intermoleculares y efectos de deslocalización de carga.

Principales resultados:

El lambdareorg calculado para DT-TTF disminuye significativamente de 0.574 eV (aislado) a 0.042 eV (incorporado en el cristal).
Las interacciones intermoleculares y la deslocalización de carga local son fundamentales para reducir el lambdareorg en los cristales DT-TTF.
El lambdareorg reducido en el DT-TTF cristalino es comparable al del pentaceno aislado (0,098 eV).

Conclusiones:

Las interacciones intermoleculares son esenciales para comprender y predecir las movilidades de salto de agujero en semiconductores orgánicos.
El entorno estérico y electrónico dentro de la red cristalina influye dramáticamente en la energía efectiva de reorganización.
La alta movilidad de DT-TTF se atribuye a la reducción sustancial en lambdareorg facilitada por su embalaje cristalino.

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