title: Electronic Polarization in Organic Crystals: A Comparative Study of Induced Dipoles and Intramolecular Charge Redistribution Schemes.
abstract: Static dielectric tensors and charge carrier polarization energies of a wide set of organic molecules of interest for organic electronics application are calculated with two different approaches: intramolecular charge redistribution and induced dipoles (microlectrostatics). Our results show that, while charge redistribution is better suited for calculating the collective response to an external field, both methods reliably describe the effect of a localized charge carrier in the crystal. Advantages and limitations inherent to the different methods are discussed, also in relation to previous theoretical studies. The agreement with available experimental data confers to our results a predictive character where measurements are missing.
authors.affiliation: Department of Industrial Chemistry "Toso Montanari" and INSTM, University of Bologna , Viale del Risorgimento 4, IT-40136 Bologna, Bologna, Italy.
authors.forename: Gabriele
authors.initials: G
authors.lastname: D'Avino
authors.affiliation: Department of Industrial Chemistry "Toso Montanari" and INSTM, University of Bologna , Viale del Risorgimento 4, IT-40136 Bologna, Bologna, Italy.
authors.forename: Luca
authors.initials: L
authors.lastname: Muccioli
authors.affiliation: Department of Industrial Chemistry "Toso Montanari" and INSTM, University of Bologna , Viale del Risorgimento 4, IT-40136 Bologna, Bologna, Italy.
authors.forename: Claudio
authors.initials: C
authors.lastname: Zannoni
authors.affiliation: Laboratory for Chemistry of Novel Materials, University of Mons , Place du Parc 20, BE-7000 Mons, and.
authors.forename: David
authors.initials: D
authors.lastname: Beljonne
authors.affiliation: Department of Chemistry, Princeton University , Princeton, New Jersey 08544, United States.
authors.forename: Zoltán G
authors.initials: ZG
authors.lastname: Soos