Open Access
Research Article

Nano Research

, Volume 4, Issue 2, pp 233-239

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

Authors

  • Menghao Wu
    • Department of Chemistry and Department of Physics and AstronomyUniversity of Nebraska-Lincoln
  • Xiaojun Wu
    • Department of Materials of Science and Engineering, Hefei National Laboratory for Physical Materials at MicroscaleUniversity of Science and Technology of China
  • Yong Pei
    • Key Laboratory of Environmentally Friendly Chemistry and Application of Ministry of EducationXiangtan University
  • Xiao Cheng Zeng
    • Department of Chemistry and Department of Physics and AstronomyUniversity of Nebraska-Lincoln

DOI: 10.1007/s12274-010-0074-9

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.
https://static-content.springer.com/image/art%3A10.1007%2Fs12274-010-0074-9/MediaObjects/12274_2010_74_Fig1_HTML.gif

Keywords

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

Copyright information

© Tsinghua University Press and Springer-Verlag Berlin Heidelberg 2011