Structural and electronic properties of armchair GaN nanoribbons with AlN edges: First-principles study

摘要

Under the generalized gradient approximation (GGA), the structural and electronic properties of armchair GaN nanoribbons with AlN edges have been investigated by using the first-principles projector-augmented wave (PAW) potential within the density function theory (DFT) framework. The results reflect that the band gaps of the armchair GaN nanoribbons (AGaNNRs) are vibrated with the increasing ribbon width. For Al, Ga, H and N atom, the successively increasing electronegativity of 3.04, 2.1, 1.81 and 1.61 causes the successive increase of the charge density. These results are very useful for the applications of the AGaNNRs.