Electron transport properties of boron nitride fullerene B24N24 doped with lithium atom: first-principles calculations

The transport properties of Li@B24N24 metallofullerene bridging two Au contacts are studied with a combined density functional theory and the non-equilibrium Green's-function technique. Our calculated results show that the conductance of Li@B24N24 nanocage is generally higher than that of the undoped B24N24 molecule. We calculated the current-voltage characteristics for positive and negative bias voltages. It was found that due to presence of Li in B24N24 nanocage, a novel negative differential resistance (NDR) phenomenon is observed. Furthermore, the transmission coefficients of the Li@B24N24 metallofullerene at various external biases are analyzed and it indicates that the broadening of the transmission coefficient spectrum with increasing of the external biases confirms the NDR behavior at the I-V characteristic.