Origin of the phase transition of AlN, GaN, and ZnO nanowires

Abstract

The stabilities of AlN, GaN, and ZnO nanowires/nanorods with different structures and sizes are investigated using first-principles calculations. We found a structure transformation from the graphitelike phase to wurtzite phase as the diameter and length of the nanowire increases. We show that this is due to the competition between the bond energy, the Coulomb energy, and the energy originating from the dipole field of the wurtzite structure. A mechanism of growing uniform nanowires using a graphitelike structure as a precursor is proposed through analyzing the phase diagram of these materials.