First-principle study on the structures and electronic properties of gallium nitride nanowires

摘要

We have carried out first-principle density-functional calculations for gallium nitride (GaN) nanowires and related materials such as aluminum nitride (AlN) nanowires. The simplest model of a GaN nanowire has been devised as a fragment of the wurtzite GaN structure which has a one-dimensional periodic boundary, where the unit cell contains a Ga_3N_3 six-membered chair ring. We have found the most stable structure of the simplest model of a GaN nanowire, and the electronic interaction in the nanowire model has been discussed in terms of the quantum energy densities based on the regional density functional theory. Our calculations give a tiny indirect band gap of 0.07 eV for the simplest model of GaN nanowire, and it is shown the potential for band-gap control by the thickness of bundled nanowires and the mixing effect as the AlGaN nanowire due to relative higher band gap of the simplest model of AlN nanowire.