DFT Computational Study of a Candidate Field-Effect Molecular Wire

Based on molecular nanoelectronic knowledge, field-effect molecular electronic devices (such as molecular wires, molecular switches, and molecular memories) can be intelligent designed for use in nano-circuits. Therefore, in this study, the performance of a candidate field-effect molecular wire (of both isolated, M, and non-isolated, Au–M–Au, molecular systems) is studied, using density functional theory (DFT). In this regard, the external electric field (EF) on some structural, electronic and vibrational properties of this molecular wire is investigated. Also, the EF effect on current-voltage ( I ‒ V ) curves and molecular Joule-like coefficient of this molecular systems are studied theoretically. Based on the results of this study, it is expected that this molecular wire has acceptable performance in nanoelectronic circuits.