title: Quantum-chemical insights into the prediction of charge transport parameters for a naphthalenetetracarboxydiimide-based copolymer with enhanced electron mobility.
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.
authors: Center for Nano Science and Technology @ PoliMi, Istituto Italiano di Tecnologia, Via Pascoli 70/3, 20133 Milano, Italy. daniele.fazzi@iit.it
authors: Daniele
authors: D
authors: Fazzi
authors: Mario
authors: M
authors: Caironi
authors: Chiara
authors: C
authors: Castiglioni
mesh_terms: D004583:Electrons; D007094:Imides / Q000737:chemistry*; D015394:Molecular Structure; D009281:Naphthalenes / Q000737:chemistry*; D011108:Polymers / Q000138:chemical synthesis / Q000737:chemistry*; D011789:Quantum Theory
chemical_list: D007094:Imides; D009281:Naphthalenes; D011108:Polymers; C570715:naphthalenetetracarboxydiimide