Tuning band structure and electronic transport properties of ZrN nanotube - A first-principles investigation

The band structure and electronic transport properties of pristine ZrN nanotube, oxygen, fluorine and niobium substituted ZrN are successfully optimized using density functional theory. The transport properties of ZrN nanotube are studied in terms of band structure, density of states, electron density and transmission spectrum of ZrN nanotube. The band structure reveals that the nanostructures show metallic nature due to orbital overlapping of zirconium and nitrogen atoms. The density of states gives the information of localization of charges in energy intervals. The major contribution in density of states arises from p and d orbitals of zirconium and nitrogen atoms. The electron density is observed more in nitrogen sites for pristine and impurity substituted ZrN nanotube. The electrons near the Fermi level contributes more to the transmission, the impact in the transmission is seen due to substitution impurity and position of the defect in the ZrN nanotube. The results of the present work focus light to tailor ZrN nanotube with enhanced electronic properties in nanoelectronics applications. (C) 2014 Elsevier B.V. All rights reserved.