Rectifying properties of a boron/nitrogen-doped C131-based molecular junction: A first-principles study

Using first-principles density functional theory and non-equilibrium Green′s function formalism for quantum transport calculation, we have investigated the electronic transport properties of the boron/nitrogen-doped C131-based molecular junction. Our results show that an obvious rectifying behavior is observed. Moreover, the rectifying performance can be tuned by adjusting the doping sites. The mechanism for the rectifying phenomenon is suggested. The present findings could be helpful for the application of the C131 molecule in the field of single molecular devices or nanometer electronics.