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 form self-trapped molecular polarons. The predicted absolute ionization potentials of both localized and delocalized holes are consistent with experimental values.

5 pages, 3 figures

References in corpus (5)

• Localization and delocalization errors in density functional theory and implications for band-gap prediction
• Polaronic hole localization and multiple hole binding of acceptors in oxide wide-gap semiconductors
• Exchange and Correlation in Open Systems of Fluctuating Electron Number
• A microscopic description of light induced defects in amorphous silicon solar cells
• Energies of ions in water and nanopores within Density Functional Theory