Dots versus Antidots: Computational Exploration of Structure, Magnetism, and Half-Metallicity in Boron−Nitride Nanostructures

摘要: 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 approximation. We find that such may exhibit very large magnetic moments associated splitting. N-terminated nanodots antidots show strong anisotropy around Fermi level, is, half-metallicity. While B-terminated shown to lack magnetism due edge reconstruction, nanoholes can retain character enhanced structural stability of surrounding two-dimensional matrix. In spite significant contraction presence multiple holes, super lattices predicted be stable, exhibiting amplified as well greatly Collectively, results indicate new opportunities for designing h-BN-based nanoscale devices potential applications areas spintronics, light emission, photocatalysis.