DFT study of electronic and structural properties of single‐walled gallium nitride nanotubes

Abstract

AbstractThe electronic and structural properties of the armchair and zigzag single‐walled GaN nanotubes (GaNNTs) are studied by using density functional theory. The effects of tube diameter on the GaN bond lengths, the axial lattice constant, the Fermi energy, the buckling separation, and the bandgap of the tube are investigated. It is revealed that there is a correlation between the bandgap and the buckling; the smaller the bandgap, the higher the buckling. The results show that by increasing diameter of tubes the buckling separation decreases. The 4p‐orbitals of Ga atoms and 2p‐orbitals of N have the main role to the valence band maximum and the conduction band minimum, respectively. All armchair and zigzag GaNNTs are semiconductors having indirect and direct bandgap, respectively. It is also found that by increasing the diameter of nanotubes the bandgap increases, for both armchair and zigzag GaNNTs. The consequences of this study can undoubtedly be useful in future experimental works on optoelectronic devices.