Tight-binding modeling of charge migration in DNA devices

TL;DR

This paper reviews tight-binding models for DNA charge transfer, highlighting their balance of structural detail and computational manageability, to better understand charge migration in DNA-based materials.

Contribution

It introduces a comprehensive review of tight-binding models that incorporate structural details for DNA conduction, bridging the gap between simple rate models and complex first-principles methods.

Findings

Tight-binding models effectively capture DNA's electronic structure.

These models enable manageable simulations of charge transport.

They offer a balance between detail and computational efficiency.

Abstract

Long range charge transfer experiments in DNA oligomers and the subsequently measured -- and very diverse -- transport response of DNA wires in solid state experiments exemplifies the need for a thorough theoretical understanding of charge migration in DNA-based natural and artificial materials. Here we present a review of tight-binding models for DNA conduction which have the intrinsic merit of containing more structural information than plain rate-equation models while still retaining sufficient detail of the electronic properties. This allows for simulations of transport properties to be more manageable with respect to density functional theory methods or correlated first principle algorithms.