Proposal of artificial DNA duplexes with high charge conductivity based on DFT calculations

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DNA duplexes have attracted much attention as a primary candidate for nanowires possessing self-organizing capability. To develop DNA duplexes with high electrical conductivity, several artificial nucleobases have been designed and tested in experiments. However, the mechanism of charge transfer in DNA duplexes is not clarified yet. In the present study, we examined the electrical conducting properties of the artificial DNA duplexes by use of nonequilibrium Green’s function and density-functional theory methods. The results evaluated explicate the origin of the experimentally observed high conductivity through the DNA duplexes containing the artificial DNA bases. We also put forth a computer-aided design of novel artificial DNA bases with low ionization energies, and examined the electrical conductivity of the DNA duplexes containing the designer nucleobases for potential use as highly conductive nanowires.