From exhaustive simulations to key principles in DNA nanoelectronics

TL;DR

This study uses comprehensive computational modeling to uncover fundamental principles of charge transfer in DNA, highlighting environmental effects, sequence dependence, and identifying potential highly conductive DNA molecules for nanoelectronic applications.

Contribution

It introduces a coarse-grained model combined with quantum scattering to analyze all sequences of 3-7 base pairs, revealing key factors influencing DNA conductance and predicting exceptional conductive DNA molecules.

Findings

Environmental effects critically influence DNA conductance.

Most sequences are poor conductors, but some are predicted to be excellent conductors.

Transport involves a mixed coherent-incoherent mechanism.

Abstract

Charge transfer can take place along double helical DNA over distances as long as 30 nanometers. However, given the active role of the thermal environment surrounding charge carriers in DNA, physical mechanisms driving the transfer process are highly debated. Moreover, the overall potential of DNA to act as a conducting material in nanoelectronic circuits is questionable. Here, we identify key principles in DNA nanoelectronics by performing an exhaustive computational study. The electronic structure of double-stranded DNA is described with a coarse-grained model. The dynamics of the molecular system and its environment is taken into account using a quantum scattering method, mimicking incoherent, elastic and inelastic effects. By analyzing all possible sequences with 3 to 7 base pairs, we identify fundamental principles in DNA nanoelectronics: The environment crucially influences the electrical conductance of DNA, and the majority of sequences conduct via a mixed, coherent-incoherent mechanism. Likewise, the metal-molecule coupling and the gateway states play significant roles in the transport behavior. While most sequences analyzed here are exposed to be rather poor electrical conductors, we identify exceptional DNA molecules, which we predict to be excellent and robust conductors of electric current over a wide range of physical conditions.