Investigation on electronic transport property of cerium nitride nanoribbon-based molecular device: a first-principles study

Cerium nitride-based molecular device transport properties are investigated using density functional theory. The electronic transport properties are related in terms of density of states (DOS) and transmission spectrum. The peak maximum in the DOS arises due to the overlapping of different orbitals of cerium and nitrogen atoms. Under zero bias condition, the contribution of f orbitals in cerium atom is seen whereas increasing the bias voltage, f electrons gets perturbed and there is no contribution of f orbital electrons for higher bias voltages. The electron density is seen more in nitrogen sites. The transmission of charges under various bias voltages gives the transmission spectrum. The geometry of structure and overlapping of orbitals leads to the variation in peak maximum in the nanoribbon. The electronic transport property of CeN nanoribbon provides an insight to enhance the transport property in functional nanomaterials.