First-Principles Study on Structural and Electronic Properties of the Armchair GaN Nanoribbons

Abstract:

Calculations have been performed for the structures and electronic properties of GaN nanoribbons with armchair edge (AGaNNRs), using the first-principles projector-augmented wave (PAW) potential within density functional theory (DFT) framework. The lowest unoccupied conduction band (LUCB) and the highest occupied valence band (HOVB) are always separated, representing a semiconductor character for the AGaNNRs. In addition, the majority and minority spin bands are fully superposition and therefore the AGaNNRs are non-magnetic. As the nanoribbons width increase, band gaps of AGaNNRs decrease monotonically and become close to their asymptotic limit of a single layer of GaN sheet.

• Periodical: Advanced Materials Research (Volume 703)
• Pages: 67-70
• DOI: https://doi.org/10.4028/www.scientific.net/AMR.703.67
• Online since: June 2013
• Authors: Guo Xiang Chen, Dou Dou Wang
• Keywords: Armchair GaN Nanoribbons, Band Gap, Electronic Property, First-Principle

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