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Dots versus antidots : computational exploration of structure, magnetism, and half-metallicity in boron-nitride nanostructures
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posted on 2009-12-01, 00:00 authored by A Du, Ying (Ian) ChenYing (Ian) Chen, Z Zhu, R Amal, G Qing (Max) Lu, S SmithTriangle-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.
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Journal
Journal of the American Chemical SocietyVolume
131Issue
47Pagination
17354 - 17359Publisher
American Chemical SocietyLocation
Washington, D.C.Publisher DOI
ISSN
0002-7863eISSN
1520-5126Language
engPublication classification
C1 Refereed article in a scholarly journalUsage metrics
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