First-principles study on armchair AlN nanoribbons with different edge terminations

Under the generalized gradient approximation (GGA), the structural and electronic properties of armchair AlN nanoribbons with different edge terminations have been investigated by using the first-principles projector-augmented wave (PAW) potential within the density function theory (DFT) framework. AlNNR-F-F, AlNNR-H-F, AlNNR-H-H, AlNNR-F-Pd and AlNNR-H-Pd systems can be formed easily and exist steadily. H-H terminations have a slight effect on the charge distribution and the density of states of AlN nanoribbon, and considerably broaden the band gap of the AlN nanoribbon. The AlNNR-H-Pd system presents a metallic character and has the nearly same charge distribution as the AlNNR-Pd-Pd system which is instable.