Specific features of electron transport in a molecular nanodevice containing a nitroamine redox center

Density functional theory in the local-density approximation and the method of nonequilibrium Green functions (DFT + NEGF) are used to study electron transport in a nanodevice consisting of the 2'-amino-4-ethynylphenyl-4'-ethynylphenyl-5'-nitro-1-benzenethiol molecule located between gold electrodes. The I–V and $dI/dV$ characteristics, transmission spectrum, and electron density of the nanodevice are calculated. It is shown that the I–V characteristic of the nanodevice exhibits $N$ shape in a voltage interval of –0.8–0.9 V and a fragment with a negative differential resistance related to the resonance tunneling of quasi-particles. The same changes are observed on the $dI/dV$ characteristic. The results can be used for calculation of promising electronic switches.