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

R Chandiramouli,P Gopinath,S Sriram

doi:10.1007/s40097-014-0108-z

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.

Highlights

Cerium nitride-based molecular device transport properties are investigated using density functional theory
The structure of nanoribbon is chosen from the International Centre for Diffraction Data (ICDD card number: 89-5220), based on the structure, Cerium nitride (CeN) nanoribbon was designed with hexagonal layers attached to the electrodes
The orbital of cerium and nitrogen atoms contributes to projected density of states (PDOS) spectrum, at zero bias condition the contribution of f orbital is seen in the cerium atom whereas on increasing the bias voltage, the f orbital electrons gets perturbed and there is no contribution of f orbital in other bias voltages

Summary

Introduction

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 rare-earth nitrides are hard and brittle materials, sensitive to hydrolysis and oxidation. These compounds crystallize in rocksalt type of structure. Molecular electronic devices mainly use graphene, which is a promising candidate for nanoelectronics, photonic devices, nanosensors and nanomechanical devices With this as motivation, a literature survey was conducted and it was found that not much work has been reported on CeN-based molecular device. Density functional theory (DFT) is an efficient method to study the structural and electronic transport properties of CeN nanoribbon. CeN nanoribbon is placed between the electrodes and the electronic transport properties of CeN nanoribbon are studied using DFT and the results are reported

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Conclusion