title: Hole localization in molecular crystals from hybrid density functional theory.
abstract: We use first-principles computational methods to examine hole trapping in organic molecular crystals. We present a computational scheme based on the tuning of the fraction of exact exchange in hybrid density functional theory to eliminate the many-electron self-interaction error. With small organic molecules, we show that this scheme gives accurate descriptions of ionization and dimer dissociation. We demonstrate that the excess hole in perfect molecular crystals forms self-trapped molecular polarons. The predicted absolute ionization potentials of both localized and delocalized holes are consistent with experimental values.
authors.affiliation: Center for Nano and Molecular Science and Technology, The University of Texas at Austin, Austin, Texas 78712, USA.
authors.forename: Na
authors.initials: N
authors.lastname: Sai
authors.forename: Paul F
authors.initials: PF
authors.lastname: Barbara
authors.forename: Kevin
authors.initials: K
authors.lastname: Leung