Hole Localization in Molecular Crystals From Hybrid Density Functional Theory

Details Hole Localization in Molecular Crystals From Hybrid Density Functional Theory Hole Localization in Molecular Crystals From Hybrid Density Functional Theory

2011-05-02

arxiv.org/abs/1105.0408v1

Phys. Rev. Lett. 106, 226403 (2011)

Physics

Condensed Matter

Materials Science

5 pages, 3 figures

Scientific paper

10.1103/PhysRevLett.106.226403

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.

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