Electrostatic and structural properties of GaN nanorods/nanowires from first principles

Abstract

The first-principles calculation has revealed that the GaN nanorod has a greatly enhanced dipole moment per area relative to that of a film, which in conjunction with the geometry effect suggests that the top surface of the nanorod has a greater electrostatic attraction for gas-phase Ga and N source species than the film surface during epitaxial growth of GaN. The first-principles molecular-dynamics calculation shows that the average Ga–N bond length of the GaN nanowire decreases with the decrease of the diameter of the nanowire, which demonstrates a surface tension effect.