Theoretical modeling has been applied to study the charge transport (CT) parameters of a high-electron-mobility (n-type) naphthalenetetracarboxydiimide copolymer that was recently synthesized and tested for organic field-effect transistor applications. To understand the physicochemical characteristics of such a material, the intra- and intermolecular CT properties of holes and electrons were investigated using different DFT functionals, evidencing the need of range-separated hybrid functionals to predict key parameters such as the hole and electron reorganization energies. Our calculations revealed clear differences between hole- and electron-charging processes, providing fundamental elements for the rationalization of their transport.
Quantum-Chemical Insights into the Prediction of Charge Transport Parameters for a Naphthalenetetracarboxydiimide-Based Copolymer with Enhanced Electron Mobility / Fazzi D; Caironi M; Castiglioni C. - In: JOURNAL OF THE AMERICAN CHEMICAL SOCIETY. - ISSN 0002-7863. - ELETTRONICO. - 133:47(2011), pp. 19056-19059. [10.1021/ja208824d]
Quantum-Chemical Insights into the Prediction of Charge Transport Parameters for a Naphthalenetetracarboxydiimide-Based Copolymer with Enhanced Electron Mobility
Fazzi D
;
2011
Abstract
Theoretical modeling has been applied to study the charge transport (CT) parameters of a high-electron-mobility (n-type) naphthalenetetracarboxydiimide copolymer that was recently synthesized and tested for organic field-effect transistor applications. To understand the physicochemical characteristics of such a material, the intra- and intermolecular CT properties of holes and electrons were investigated using different DFT functionals, evidencing the need of range-separated hybrid functionals to predict key parameters such as the hole and electron reorganization energies. Our calculations revealed clear differences between hole- and electron-charging processes, providing fundamental elements for the rationalization of their transport.I documenti in IRIS sono protetti da copyright e tutti i diritti sono riservati, salvo diversa indicazione.