Electron Transport Properties of Defected Carbon Atomic Chains between Nano Capsule Electrodes

Molecular junctions based on single molecules have attracted much attention due to the potential of molecular electronic devices such as molecular switches, memory devices, or field effects transistors. Electron transport properties of carbon atomic chains (CACs) bridged with the different defect in carbon atoms such as B and Si atoms covalently connecting to (5,5) capped carbon nanotube leads are investigated using the first-principles calculations based on non-equilibrium Green’s functions conjugated with the density-functional theory. The pristine and defected CACs (with boron and Silicon atoms) with the same length of even carbon chains were considered. The I-V characteristics were calculated for junctions containing carbon chain with length six carbon atoms. As shown in Fig. 1, the higher voltage applied to the left and right electrodes, raises the current. The carbon atomic chains exhibit negative differential resistance behavior under very low biases for pristine C6 chain. Also, zero-bias transmission peaks for scattering state obtained for the C6 junction and the height of transmission peak was decreased steadily with increasing the bias.