Current–Voltage Characteristics of the Aziridine-Based Nano-Molecular Wires: a Light-Driven Molecular Switch
Ayoub Kanaani1, Mohammad Vakili2**, Davood Ajloo1**, Mehdi Nekoei3
1School of Chemistry, Damghan University, Damghan 36716-41167, Iran 2Department of Chemistry, Faculty of Science, Ferdowsi University of Mashhad, Mashhad 91775-1436, Iran 3Department of Chemistry, Shahrood Branch, Islamic Azad University, Shahrood, Iran
Abstract：Using nonequilibrium Green's function formalism combined first-principles density functional theory, we analyze the transport properties of a 4,4-dimethyl-6-(4-nitrophenyl)-2-phenyl-3,5-diaza-bicyclo[3.1.0]hex-2-ene molecular optical switch. The title molecule can convert between closed and open forms by visible or ultraviolet irradiation. The $I$–$V$ characteristics, differential conductance, on-off ratio, electronic transmission coefficients, spatial distribution of molecular projected self-consistent Hamiltonian orbitals, HOMO-LUMO gaps, effect of electrode materials $Y$(111) ($Y=$Au, Ag and Pt) on electronic transport and different molecular geometries corresponding to the closed and open forms through the molecular device are discussed in detail. Based on the results, as soon as possible the open form translates to the closed form, and there is a switch from the ON state to the OFF state (low resistance switches to high resistance). Theoretical results show that the donor/acceptor substituent plays an important role in the electronic transport of molecular devices. The switching performance can be improved to some extent through suitable donor and acceptor substituents.
2018, Vol. 35 
