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

Du, Aijun, Chen, Ying, Zhu, Zhonghua, Amal, Rose, Qing (Max) Lu, Gao and 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, vol. 131, no. 47, pp. 17354-17359.

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Title Dots versus antidots : computational exploration of structure, magnetism, and half-metallicity in boron-nitride nanostructures
Author(s) Du, Aijun
Chen, Ying
Zhu, Zhonghua
Amal, Rose
Qing (Max) Lu, Gao
Smith, Sean C.
Journal name Journal of the American Chemical Society
Volume number 131
Issue number 47
Start page 17354
End page 17359
Total pages 6
Publisher American Chemical Society
Place of publication Washington, D.C.
Publication date 2009-12
ISSN 0002-7863
1520-5126
Summary 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-BN-based nanoscale devices with potential applications in the areas of spintronics, light emission, and photocatalysis. © 2009 American Chemical Society.
Language eng
Field of Research 100708 Nanomaterials
Socio Economic Objective 970110 Expanding Knowledge in Technology
HERDC Research category C1 Refereed article in a scholarly journal
Persistent URL http://hdl.handle.net/10536/DRO/DU:30029189

Document type: Journal Article
Collection: Centre for Material and Fibre Innovation
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