Boron Nitride Nanoribbons Become Metallic

• Published in: Nano letters 2011-08, Vol.11 (8), p.3267-3273
• Main Authors: Lopez-Bezanilla, Alejandro, Huang, Jingsong, Terrones, Humberto, Sumpter, Bobby G
• Format: Article
• Language: English
• Subjects: Boron nitride; Chemistry; Condensed matter: electronic structure, electrical, magnetic, and optical properties; Dimerization; Electron states; Electronic structure; Electronic structure and electrical properties of surfaces, interfaces, thin films and low-dimensional structures; Electronic structure of nanoscale materials : clusters, nanoparticles, nanotubes, and nanocrystals; Exact sciences and technology; Fermi level; Ground state; Magnetic properties; Magnetic properties and materials; Magnetic properties of nanostructures; Materials Science; Methods of electronic structure calculations; Nanostructure; Orbitals; Physics; Ribbons; Science & Technology - Other Topics
• ISSN: 1530-6984; 1530-6992
• DOI: 10.1021/nl201616h

Standard spin-polarized density functional theory calculations have been conducted to study the electronic structures and magnetic properties of O and S functionalized zigzag boron nitride nanoribbons (zBNNRs). Unlike the semiconducting and nonmagnetic H edge-terminated zBNNRs, the O edge-terminated zBNNRs have two energetically degenerate magnetic ground states with a ferrimagnetic character on the B edge, both of which are metallic. In contrast, the S edge-terminated zBNNRs are nonmagnetic albeit still metallic. An intriguing coexistence of two different Peierls-like distortions is observed for S edge-termination that manifests as a strong S dimerization at the B zigzag edge and a weak S trimerization at the N zigzag edge, dictated by the band fillings at the vicinity of the Fermi level. Nevertheless, metallicity is retained along the S wire on the N edge due to the partial filling of the band derived from the p z orbital of S. A second type of functionalization with O or S atoms embedded in the center of zBNNRs yields semiconducting features. Detailed examination of both types of functionalized zBNNRs reveals that the p orbitals on O or S play a crucial role in mediating the electronic structures of the ribbons. We suggest that O and S functionalization of zBNNRs may open new routes toward practical electronic devices based on boron nitride materials.