OICC Press Journal of Nanostructure in Chemistry 2193-8865 4 2 (June 2014) 2014 05 16 Investigation on electronic transport property of cerium nitride nanoribbon-based molecular device: a first-principles study 10.1007/s40097-014-0108-z EN R. Chandiramouli School of Electrical and Electronics Engineering, SASTRA University, Tirumalaisamudram, Thanjavur, 613 401, IN P. Gopinath School of Electrical and Electronics Engineering, SASTRA University, Tirumalaisamudram, Thanjavur, 613 401, IN S. Sriram School of Electrical and Electronics Engineering, SASTRA University, Tirumalaisamudram, Thanjavur, 613 401, IN Journal Article 2014 05 16 Abstract 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.