Electronic structures of reconstructed zigzag silicene nanoribbons

• Published in: Applied physics letters Vol. 104; no. 8
• Main Authors: Ding, Yi, Wang, Yanli
• Format: Journal Article
• Language: English
• Published: Melville American Institute of Physics 24-02-2014
• Subjects: ANTIFERROMAGNETISM; Applied physics; ASYMMETRY; CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY; Deformation; ELECTRIC FIELDS; ELECTRONIC STRUCTURE; Ferromagnetism; First principles; HYDROGENATION; Magnetism; Metallicity; Nanoribbons; NANOSTRUCTURES; SEMICONDUCTOR MATERIALS; Semiconductors; Silicene; SILICON
• ISSN: 0003-6951; 1077-3118
• DOI: 10.1063/1.4866786

Edge states and magnetism are crucial for spintronic applications of nanoribbons. Here, using first-principles calculations, we explore structural stabilities and electronic properties of zigzag silicene nanoribbons (ZSiNRs) with Klein and pentagon-heptagon reconstructions. Comparing to unreconstructed zigzag edges, deformed bare pentagon-heptagon ones are favored under H-poor conditions, while H-rich surroundings stabilize di-hydrogenated Klein edges. These Klein edges have analogous magnetism to zigzag ones, which also possess the electric-field-induced half-metallicity of nanoribbons. Moreover, diverse magnetic states can be achieved by asymmetric Klein and zigzag edges into ZSiNRs, which could be transformed from antiferromagnetic-semiconductors to bipolar spin-gapless-semiconductors and ferromagnetic-metals depending on edge hydrogenations.