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Charge transport in guanine-based materials.

Frank Ortmann1, Karsten Hannewald, Friedhelm Bechstedt

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Charge transport in DNA is poorly understood. This study reveals that even in pure guanine crystals, only incoherent hopping occurs at room temperature due to dynamic disorder.

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Area of Science:

  • Solid-state physics
  • Molecular electronics
  • Biophysics

Background:

  • Temperature-induced dynamic disorder is a key unknown in charge transport within DNA and related systems.
  • Understanding charge transport in DNA is crucial for DNA-based nanoelectronics.

Purpose of the Study:

  • To investigate the temperature dependence and anisotropy of charge-carrier (hole) transport in guanine crystals.
  • To elucidate the mechanisms governing charge transport in DNA-related materials.

Main Methods:

  • Utilized the Kubo formalism to calculate hole mobilities.
  • Employed ab initio DFT material parameters for calculations.
  • Developed a novel visualization method for transport channels based on overlapping wave functions.

Main Results:

  • Calculated temperature-dependent and anisotropic hole mobilities in guanine crystals.
  • Identified transport pathways relevant to DNA quadruplexes and ribbons.
  • Analysis revealed that only incoherent phonon-assisted hopping dominates charge transport at room temperature, even in highly ordered crystalline guanine.

Conclusions:

  • Incoherent hopping is the primary mechanism for charge transport in guanine-based materials at room temperature.
  • Findings provide insights into charge transport in DNA structures relevant to nanoelectronic applications.
  • The study highlights the significant impact of dynamic disorder on charge transport properties.