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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.

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Publication history

Received: 21 September 2010
Revised: 02 November 2010
Accepted: 05 November 2010
Published: 01 February 2011
Issue date: February 2011

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© The Author(s) 2010

Acknowledgements

Acknowledgements

This work was supported by grants from the National Science Foundation (NSF) (No. DMR-0820521), NSF (No. CMMI-0709333), and the Nebraska Research Initiative, and by the University of Nebraska's Holland Computing Center.

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Email: nanores@tup.tsinghua.edu.cn

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