Intra- and intermolecular charge transport parameters have been calculated for a high electron mobility (n-type) naphthalenedicarboximide copolymer (named P(NDI2OD-T2)) recently synthesized and tested for OFETs applications. Hole and electron charge transport properties have been investigated by using different DFT functionals in order to understand the chemical-physical characteristics of such high electron transporting material and to rationalize the differences between the hole and the electron charging processes.

Quantum chemical insights into the prediction of charge transport parameters for a Naphthalenetetracarboxydiimide-based copoly-mer with enhanced electron mobility

FAZZI, DANIELE;CASTIGLIONI, CHIARA
2011-01-01

Abstract

Intra- and intermolecular charge transport parameters have been calculated for a high electron mobility (n-type) naphthalenedicarboximide copolymer (named P(NDI2OD-T2)) recently synthesized and tested for OFETs applications. Hole and electron charge transport properties have been investigated by using different DFT functionals in order to understand the chemical-physical characteristics of such high electron transporting material and to rationalize the differences between the hole and the electron charging processes.
2011
Organic electronic; photovoltaic; theoretical modelling; charge mobility
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Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/11311/608740
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