Dots versus antidots: computational exploration of structure, magnetism, and half-metallicity in boron-nitride nanostructures.
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.
Du
Aijun
A
Australian Institute for Bioengineering and Nanotechnology, Centre for Computational Molecular Science, The University of Queensland, QLD 4072, Brisbane, Australia.
Chen
Ying
Y
Zhu
Zhonghua
Z
Amal
Rose
R
Lu
Gao Qing Max
GQ
Smith
Sean C
SC