Electronic Transport Properties of XO (X = Fe, Cu, Eu, Mg) Monowire-Based Molecular Device: A First-Principles Investigation

The electronic charge transport property of novel ferrous oxide (FeO), cupric oxide (CuO), europium(II) oxide (EuO), and magnesium oxide (MgO) connected between the gold (Au) electrodes are probed using density functional theory (DFT) with nonequilibrium Green’s functions formalism. The state of the art of this work is to study the electronic properties of XO (X = Fe, Cu, Eu, and Mg) monowire in terms of the device density of states, transmission spectrum, and current voltage characteristics under various bias conditions. The density of states provides insight for the localization of charges in the valence band and conduction band. The transmission spectrum provides insight to transmission along the different monowire molecular device. It is evident that increasing the bias voltage leads to transition of current flow across various monowire molecular devices in the order of few microampere. The results of the present work provide a clear vision to enhance and control the current efficiently in the low order of magnitude in the XO (X = Fe, Cu, Eu, and Mg) monowire devices. This study is useful to researchers as well as nanoelectronics device manufacturers.