Atomic and electronic properties of GaN nanowires

In this work, we present theoretical results for the structural and electronic properties, as well as the cohesion energy of both the wurtzite GaN (0001) and zincblende GaN (111) nanowires with several diameters, without the presence of the H saturators at their lateral surfaces. Our results are in good agreement with the available theoretical data. Based on our results, we show that in the {110} facets formed at the lateral surfaces of the nanowires, the atoms relax as observed in the GaN (110) surfaces, giving rise to states close to the top of valence band and to the bottom of the conduction band that have character arising from both the occupied anion-derived dangling bond and the empty cation-derived one, respectively. Moreover, our results show that, as verified for the bulk GaN, the wurtzite phase of the nanowires is more stable than the zincblende one.