Voltage–current behavior of 4-phenylamino-3-penten-2-one and its derivatives molecular switch: a first-principles study

Abstract

ABSTRACT By non-equilibrium Green's function joined with first-principles density functional theory, the transport behaviour of 4-phenylamino-3-penten-2-one, APO-NPh molecular wire in terms of its enol and keto tautomers were studied. The switching results have been compared to the reported 4-aminopent-3-en-2-one, APO. The voltage–current diagrams, ON to OFF ratios, transmission spectra, HOMO–LUMO band gaps, and the role of electrode type, (Au, Ag and Pt) on the electronic transport behaviour of both keto and enol tautomers of the titled molecule are analysed. Obtained results indicated that the conductivity of enol is more than that of the keto tautomer. The best efficiency happens in the silver electrode on the top site, which can be more economical in the molecular switch devices. Theoretical outcomes demonstrate that the substitutions of dimethyl groups on the 2, 6 positions of phenyl ring and –F, on the 2 position of phenyl ring, decreased the electronic transport efficiency of the titled molecular device. Achieved data's confirmed that the APO-NPh molecule is more appropriate for use a molecular switch in comparison to its derivatives and APO.