Charge-Carrier Transport Through Guanine Crystals and Stacks

Frank Ortmann, Lars Matthes, Björn Oetzel, Friedhelm Bechstedt and Karsten Hannewald
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Frank Ortmann: Friedrich-Schiller-Universität Jena and European Theoretical Spectroscopy Facility (ETSF), Institut für Festkörpertheorie und -optik
Lars Matthes: Friedrich-Schiller-Universität Jena and European Theoretical Spectroscopy Facility (ETSF), Institut für Festkörpertheorie und -optik
Björn Oetzel: Friedrich-Schiller-Universität Jena and European Theoretical Spectroscopy Facility (ETSF), Institut für Festkörpertheorie und -optik
Friedhelm Bechstedt: Friedrich-Schiller-Universität Jena and European Theoretical Spectroscopy Facility (ETSF), Institut für Festkörpertheorie und -optik
Karsten Hannewald: Friedrich-Schiller-Universität Jena and European Theoretical Spectroscopy Facility (ETSF), Institut für Festkörpertheorie und -optik

A chapter in High Performance Computing in Science and Engineering, Garching/Munich 2009, 2010, pp 529-540 from Springer

Abstract: Abstract We study small-polaron motion through guanine-based materials. The temperature dependence and anisotropy of charge carrier (hole) transport in crystalline guanine is investigated by employing the Kubo formalism and calculating the hole mobilities with ab initio DFT material parameters. We discuss our findings in relation to transport pathways in DNA-based structures like guanine quadruplexes and ribbons which are considered to play a major role in DNA-based nanoelectronics. The mobility results are interpreted by help of a novel visualization method for transport channels which we derive from overlapping wavefunctions. An analysis of coherent and incoherent contributions to the mobility shows that even in materials with high purity and long-range order like crystals only incoherent phonon-assisted hopping occurs at room temperature.

Keywords: Charge Transport; Hole Mobility; Electronic Coupling; Molecular Plane; Transfer Integral (search for similar items in EconPapers)
Date: 2010
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Persistent link: https://EconPapers.repec.org/RePEc:spr:sprchp:978-3-642-13872-0_44

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DOI: 10.1007/978-3-642-13872-0_44

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