Quantum-Chemical Insights into the Prediction of Charge Transport Parameters for a Naphthalenetetracarboxydiimide-Based Copolymer with Enhanced Electron Mobility

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• 作者：Daniele Fazzi ; Mario Caironi ; Chiara Castiglioni.
• 刊名：Journal of the American Chemical Society
• 出版年：2011
• 出版时间：November 30, 2011
• 年：2011
• 卷：133
• 期：47
• 页码：19056-19059
• 全文大小：782K
• 年卷期：v.133,no.47(November 30, 2011)
• ISSN：1520-5126

文摘

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.