Inorganic nanoribbons with unpassivated zigzag edges: Half metallicity and edge reconstruction
Open AccessResearch Article
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.
KeywordsAlN and SiC nanoribbons half metallicity unpassivated zigzag edge edge reconstruction density functional theory
- Dmol3 4.4 is a density functional theory quantum mechanical package available from Accelrys Software Inc.Google Scholar
- Gaussian 09, Revision A.1, Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Scuseria, G. E.; Robb, M. A.; Cheeseman, J. R.; Scalmani, G.; Barone, V.; Mennucci, B.; Petersson, G. A., et al. Gaussian, Inc., Wallingford CT, 2009.Google Scholar
- Huang, S. P.; Xu, H.; Bello, I.; Zhang, R. Q. Surface passivation-induced strong ferromagnetism of zinc oxide nanowires. Chem. Eur. J., in press, 2010, DOI: 10.1002/chem.201001167.Google Scholar
© Tsinghua University Press and Springer-Verlag Berlin Heidelberg 2011