First-principles insights on tuning band structure and transport property of GaN nanotube

Abstract

The band structure and transport properties of GaN nanotube are explored using density functional theory with substitution impurity and defect in GaN nanostructure. The band structure varies with oxygen substitution and defect in the GaN nanotube. The density of states spectrum provides the insight for the localization of charges in different energy intervals. The electron density is found to be more in nitrogen site than in gallium site across GaN nanotube. The substitution impurity has the influence over electron density along GaN nanotube. The transport properties are discussed in terms of transmission spectrum. The orbital delocalization gives rise to peak maximum in different energy intervals. The substitution effect of oxygen and defect in the structure has much impact in the transmission along the valence band and conduction band. The finding of present work gives the insight to tailor the band structure and enhance the transport property of GaN nanotube with substitution impurity and defect structure.