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

journal contribution
posted on 01.12.2009, 00:00 authored by A Du, Ying (Ian) ChenYing (Ian) Chen, Z Zhu, R Amal, G Qing (Max) Lu, S Smith
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.

History

Journal

Journal of the American Chemical Society

Volume

131

Issue

47

Pagination

17354 - 17359

Publisher

American Chemical Society

Location

Washington, D.C.

ISSN

0002-7863

eISSN

1520-5126

Language

eng

Publication classification

C1 Refereed article in a scholarly journal