Abstract
Within the framework of the density functional theory in the local density approximation and the nonequilibrium Green function method (DFT + NEGF), electron transport was studied in a nanodevice consisting of a 2'-amino-4-ethynylphenyl-4'-ethynylphenyl-5'-nitro-1-benzenethiol molecule placed between gold electrodes. Current-voltage, dI/dV-characteristics, transmission spectrum and electron density of a nanodevice are calculated. It is shown that the current-voltage characteristic of the considered nanodevice in the voltage range of -0.8÷0.9 V acquires an N-shape and appears on it a section with negative differential resistance due to resonant tunneling of quasiparticles. The same changes are observed on the dI/dV-characteristic. The results obtained may be useful for calculating new promising electronic switching devices.