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

Authors
Journal
Superlattices and Microstructures
0749-6036
Publisher
Elsevier
Volume
67
Identifiers
DOI: 10.1016/j.spmi.2013.12.012
Keywords
  • Armchair Aln Nanoribbons
  • Structural Stability
  • Electronic Properties
  • First-Principles

Abstract

Abstract 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.

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