Current–voltage characteristics of β-ketoenamines molecular switches induced by intramolecular hydrogen transfer

Abstract

Using non-equilibrium Green’s function formalism combined with first-principles density functional theory, we analyzed the transport properties of (Z)-4-aminopent-3-en-2-one (which can be transformed into two enol and keto forms) as molecular switches. In addition to H atom, we obtained the transport properties for CH3 and C2H5 groups at R position. The current–voltage curves, ON–OFF ratio, electronic transmission coefficients, HOMO–LUMO gaps, three different adsorption types (hollow, top, and bridge), and the effect of electrode materials, Y (Y = Au, Ag, and Pt) on electronic transport properties of keto and enol forms of the mentioned molecules are discussed in detail. According to our obtained results, the enol and keto forms are ON and OFF states, respectively.