First-principles study on the current-voltage characteristics of B24N24 fullerene-like nanocage

The electronic transport properties in B24N24 nanocage are studied with a combination of the density functional theory and non-equilibrium Green's function scheme. Various configurations of the molecular conductor sandwiched between two gold electrodes have been considered. The results show that when the boron nitride nanocage is oriented with its main symmetry axis being parallel to the transport direction in device, the conductance is larger than in the case with the perpendicular axis orientation. However, a small conductance was observed for both the considered orientations. The obtained results are rationalised by analysing the transmission coefficients at different bias voltages as well as at the projection of the density of states for the molecular orbitals.