Negative differential resistance in the unsymmetrical C121-based molecular junction

Abstract

Using first-principles density functional theory and non-equilibrium Greenʼs function formalism for quantum transport calculation, we have investigated the electronic transport properties of the unsymmetrical C121-based molecular junction. Our results show that the current–voltage curve displays a negative differential resistance phenomenon in a certain bias voltage range. The mechanism for the negative differential resistance phenomenon is suggested. The present findings could be helpful for the application of the C121 molecule in the field of single molecular devices or nanometer electronics.