Charge Localization in Acene Crystals from<i>Ab Initio</i>Electronic Structure
Francesco Ambrosio, Julia Wiktor, Alessandro Landi, Andrea Peluso
Abstract
High Resolution Image Download MS PowerPoint Slide The performance of Koopmans-compliant hybrid functionals in reproducing the electronic structure of organic crystals is tested for a series of acene crystals. The calculated band gaps are found to be consistent with those achieved with the GW method at a fraction of the computational cost and in excellent accord with the experimental results at room temperature, when including the thermal renormalization. The energetics of excess holes and electrons reveals a struggle between polaronic localization and band-like delocalization. The consequences of these results on the transport properties of acene crystals are discussed.
Topics & Concepts
AceneDelocalized electronAb initioMaterials scienceCondensed matter physicsElectronic structureElectronCharge (physics)Electronic band structurePentaceneComputational chemistryMolecular physicsChemistryPhysicsNanotechnologyMoleculeQuantum mechanicsOrganic chemistryLayer (electronics)Thin-film transistorSpectroscopy and Quantum Chemical StudiesAdvanced Chemical Physics StudiesTransition Metal Oxide Nanomaterials