Qualitative and Quantitative Analysis of Electron Transport in Donor/Acceptor-Heterocycles Connected to Cumulenic Bridge

Electron transport abilities for a series of donor/acceptor-heterocycles connected to the cumulenic bridge are qualitatively analyzed by using the ab initio Frontier Molecular Orbital (FMO) calculations. It can be seen from FMO analysis that the molecules having one sp-carbon atom in the cumulenic bridge act as rectifiers and can be treated as ideal alternatives to the traditional D-o-A type of molecular rectifiers whereas the other molecules with the two sp-carbon atom behave as conductors and can be used as alternatives to the molecular wires in molecular devices. Furthermore to support the FMO analysis for the conductance behaviour of the latter molecules, analysis has been carried out using the semi empirical Extended Hückel Theory and Non-Equilibrium Green Function (EHT-NEGF) formalism, which confirms the FMO results of the proposed molecular conductors.