Inorganic nanoribbons with unpassivated zigzag edges: Half metallicity and edge reconstruction

Menghao Wu, Xiaojun Wu, Yong Pei, Xiao Cheng Zeng

Research output: Contribution to journalArticle

52 Scopus citations

Abstract

We have investigated the electronic and structural properties of inorganic nanoribbons (BN, AlN, GaN, SiC, and ZnO) with unpassivated zigzag edges using density functional theory calculations. We find that, in general, the unpassivated zigzag edges can lead to spin-splitting of energy bands. More interestingly, the inorganic nanoribbons AlN and SiC with either one or two edges unpassivated are predicted to be half metallic. Possible structural reconstruction at the unpassivated edges and its effect on the electronic properties are investigated. The unpassivated N edge in the BN nanoribbon and P edge in the AlP nanoribbon are energetically less stable than the corresponding reconstructed edge. Hence, edge reconstruction at the two edges may occur at high temperatures. Other unpassivated edges of the inorganic nanoribbons considered in this study are all robust against edge reconstruction.

Original languageEnglish (US)
Pages (from-to)233-239
Number of pages7
JournalNano Research
Volume4
Issue number2
DOIs
StatePublished - Feb 2011

Keywords

  • AlN and SiC nanoribbons
  • density functional theory
  • edge reconstruction
  • half metallicity
  • unpassivated zigzag edge

ASJC Scopus subject areas

  • Materials Science(all)
  • Electrical and Electronic Engineering

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