Research Article

Nano Research

, Volume 4, Issue 2, pp 233-239

Open Access This content is freely available online to anyone, anywhere at any time.

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

  • Menghao WuAffiliated withDepartment of Chemistry and Department of Physics and Astronomy, University of Nebraska-Lincoln
  • , Xiaojun WuAffiliated withDepartment of Materials of Science and Engineering, Hefei National Laboratory for Physical Materials at Microscale, University of Science and Technology of China
  • , Yong PeiAffiliated withKey Laboratory of Environmentally Friendly Chemistry and Application of Ministry of Education, Xiangtan University
  • , Xiao Cheng ZengAffiliated withDepartment of Chemistry and Department of Physics and Astronomy, University of Nebraska-Lincoln Email author 

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.
http://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