Electrical transport and NDR property on the cis–trans photo-isomerization of (1R,3S)-2,2-dimethyl-3-(2-methylprop-1-en-1-yl)cyclopropanecarboxylate as an optical molecular switch; A DFT-NEGF study

Abstract

A first-principles method joined to non-equilibrium Green’s function (NEGF) is used to study the transport of (1R,3S)-2,2-dimethyl-3-(2-methylprop-1-en-1-yl)cyclopropanecarboxylate (Allethrin) as an optical molecular switch. The voltage-current curves were indicated that the current of cis isomer dramatically more than the trans isomer. Some parameters, such as electrode type’s (Au, Pt, and Ag) and connection sites (top, bridge, and hollow), I–V curves, on/off ratios, transmittance spectra, and projected density of states (PDOS) have been studied. The outcomes for cis isomer of Allethrin molecular junction demonstrate that negative differential resistance (NDR) behavior is detected in all electrodes and adsorption sites at high voltages.