Band structure and transport studies on InP nanotube – A first-principles investigation

•Band structure and electronic transport properties of InP nanotube is investigated with substitution impurities.•The substitution of nitrogen in InP nanotube widens the band gap.•The electron density is observed to be more in phosphorus sites than in indium sites.•The transport properties of InP nanotube molecular device can be tuned with substitution impurities.

The band structure and electronic transport property of InP nanotube molecular device are studied using density functional theory with GGA/PBE exchange correlation functional. The substitution of nitrogen in InP nanotube slightly widens the band gap. The substitution of nitrogen and aluminium in InP nanostructure modifies the density of states across InP nanotube. The electron density is found to be more on phosphorus sites than indium sites. The substitution of aluminium increases the electron density, whereas nitrogen substitution decreases the electron density across phosphorus site. The transmission spectrum provides the insight to transmission along InP nanotube molecular device. The transmission pathways get modified with the substitution impurity along InP nanotube molecular device. The results of the present work will give information on tuning the band structure and transport properties of InP nanotube molecular device.

Graphical abstractElectron density of InP nanotube.Figure optionsDownload full-size imageDownload as PowerPoint slide