Rectifying performance and reversible conductance switching of single-polyaniline devices

By applying nonequilibrium Green's functions in combination with the density-functional theory, we investigate the transport properties of single-polyaniline molecular devices. The results show that these devices can perform a reversible switching behavior by oxidation/reduction, which agrees well with the experimental results. In addition, a rectifying performance is only found in the device on emeraldine base. Detailed analyses of the charge transfer and the transmission spectra of the devices reveal the mechanism of these behaviors. -- Highlights: → We have investigated electronic transport properties of the Au/polyaniline/Au structure. → The reversible switching behaviors can be induced by oxidation/reduction, which agree with the experiment results. → The rectifying performance is only found in the device on emeraldine base.