First-principles investigation on transport properties of NiO monowire-based molecular device

The electronic transport properties of novel NiO monowire connected to the gold electrodes are investigated using density functional theory combined with nonequilibrium Green's functions formalism. The densities of states of the monowire under various bias conditions are discussed. The transport properties are discussed in terms of the transmission spectrum and current–voltage characteristics of NiO monowire. The transmission pathways provide the insight to the transmission of electrons along the monowire. With different bias voltages, current in the order of few microampere flows across the monowire. The applied voltage controls the flow of current through the monowire, which can be used to control the current efficiently in the low order of magnitude in the molecular device.