The effects of side groups on the electronic transport properties of carbon chain molecular devices

Applying nonequilibrium Green’s functions in combination with the density functional theory, we investigated the effect of amino and hydroxyl groups on the transport property of the carbon atomic chains. The results show the conductance oscillation with the length and the parity of the carbon atomic chains, and the electronic transport properties can be modulated by the sites of amino and hydroxyl groups. And also, the negative differential resistance behaviors can be observed clearly. These phenomena may originate from the interaction of side groups with the carbon atomic chains and the change in coupling degree between the molecular orbitals and electrode states.

highlights
► The transport property of the carbon atomic chains can be modulated by amino and hydroxyl groups.
► The conductance oscillation effect with the length and the parity of the carbon atomic chains appears in the perfect systems.
► The negative differential resistance behaviors can be observed clearly in some carbon atomic chains.