Dots versus antidots : computational exploration of structure, magnetism, and half-metallicity in boron−nitride nanostructures

Du, Aijun, Chen, Ying, Zhu, Zhonghua, Amal, Rose, Lu, Gao Qing (Max), & Smith, Sean C. (2009) Dots versus antidots : computational exploration of structure, magnetism, and half-metallicity in boron−nitride nanostructures. Journal of the American Chemical Society, 131(47), pp. 17354-17359.

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Triangle-shaped nanohole, nanodot, and lattice antidot structures in hexagonal boron-nitride (h-BN) monolayer sheets are characterized with density functional theory calculations utilizing the local spin density approximation. We find that such structures may exhibit very large magnetic moments and associated spin splitting. N-terminated nanodots and antidots show strong spin anisotropy around the Fermi level, that is, half-metallicity. While B-terminated nanodots are shown to lack magnetism due to edge reconstruction, B-terminated nanoholes can retain magnetic character due to the enhanced structural stability of the surrounding two-dimensional matrix. In spite of significant lattice contraction due to the presence of multiple holes, antidot super lattices are predicted to be stable, exhibiting amplified magnetism as well as greatly enhanced half-metallicity. Collectively, the results indicate new opportunities for designing h-BNbased nanoscale devices with potential applications in the areas of spintronics, light emission, and photocatalysis.

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ID Code: 58937
Item Type: Journal Article
Refereed: Yes
DOI: 10.1021/ja9071942
ISSN: 1520-5126
Divisions: Current > Schools > School of Chemistry, Physics & Mechanical Engineering
Current > QUT Faculties and Divisions > Science & Engineering Faculty
Copyright Owner: Copyright 2009 American Chemical Society
Deposited On: 10 Apr 2013 23:08
Last Modified: 10 May 2013 05:39

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