Specific Features of Electron Transport in a Molecular Nanodevice Containing a Nitroamine Redox Center

Daulet Sergeyev

2020

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DOI 10.1134/s1063784220040180
Data confidence 70 medium
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Abstract

Abstract 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.