Australian Institute for Bioengineering and Nanotechnology, Centre for Computational Molecular Science, The University of Queensland, QLD 4072, Brisbane, Australia.
J Am Chem Soc. 2009 Dec 2;131(47):17354-9. doi: 10.1021/ja9071942.
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.
六边形氮化硼（h-BN）单层片上的三角形纳米孔、纳米点和晶格反点结构采用局域自旋密度近似的密度泛函理论计算进行了特征描述。我们发现这些结构可能表现出非常大的磁矩和相关的自旋分裂。N 端纳米点和反点在费米能级附近表现出很强的自旋各向异性，即半金属性。虽然由于边缘重构，B 端纳米点没有磁性，但由于周围二维矩阵结构稳定性的提高，B 端纳米孔可以保持磁性。尽管由于存在多个孔导致晶格明显收缩，但预测反点超晶格是稳定的，表现出放大的磁性以及大大增强的半金属性。总的来说，这些结果为设计基于 h-BN 的纳米器件提供了新的机会，这些器件可能在自旋电子学、发光和光催化等领域有应用。
