From exhaustive simulations to key principles in DNA nanoelectronics

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.

References in corpus (10)

• Fundamental aspects of steady-state conversion of heat to work at the nanoscale
• Electronic Transport in DNA
• Charge transfer via a two-strand superexchange bridge in DNA
• Electron transport in a one dimensional conductor with inelastic scattering by self-consistent reservoirs
• Disorder and dephasing effect on electron transport through conjugated molecular wires in molecular junctions
• Unified model for conductance through DNA with the Landauer-Buttiker formalism
• Controlling charge transport mechanisms in molecular junctions: Distilling thermally-induced hopping from coherent-resonant conduction
• Inelastic effects in molecular transport junctions: The probe technique at high bias
• Thermopower of molecular junctions: Tunneling to hopping crossover in DNA
• Conductance of DNA molecules: Effects of decoherence and bonding

Cited by in corpus (5)

• Machine Learning Prediction of DNA Charge Transport
• Phononic heat transport in molecular junctions: quantum effects and vibrational mismatch
• Charge Transport Through DNA with Energy-Dependent Decoherence
• Vibronic Dephasing Model for Coherent-to-Incoherent Crossover in DNA
• Long-Range Charge Transport in Homogeneous and Alternating-Rigidity Chains