Electrical conductivity and electron transmission in Fe and Ni island H-chain system: A theoretical study

For the development of new electronic devices, such as sensors and storage devices, it is necessary to study electronic properties of materials. Using molecular modeling, electronic properties (electron transmission and I–V behavior) of atomic islands made of Fe, Fe/O, Ni, and Ni/O were studied. We report a combined technique based on density functional theory (DFT) using first principles, non-equilibrium Green's function formalism (NEGF), and local density approximation (LDA) to analyze the electron transmission and I–V behavior, i.e., electrical conductivity of atomic islands located between two electrodes. The electronic behavior was obtained through the electronic exchange correlation potential approximation, while the electrical conductivity was studied from the interface between the island and the electrode.