Abstract
Here, we investigated the tuning transport properties from six nanodevices based on molecular tunnel junctions from DNA fragments and carbyne electrodes via DFT/NEGF. Our results show that for DNA fragments HOMOs and LUMOs locate at the purine (A and G) and pyrimidine (T and C) bases, respectively. This is an important factor to develop nanodevices. So, the influence of carbyne electrodes shows that molecular projected self-consistent hamiltonian (MPSH) states for HOMO (LUMO) locate DNA fragments (carbyne electrodes) presenting Zener diode and resonant tunnel diode (RTD) behavior as a current sensor for forward bias. A-G and T-C nanodevices operate at nA whereas A-G and T-C nucleoside or nucleotide at μA. Our discoveries make themhighly promising in nanoelectronics and nanobiosensors applications for tuning the transport properties.
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