Edge-controlled half-metallic ferromagnetism and direct-gap semiconductivity in ZrS2 nanoribbons. Issue 53 (3rd July 2017)

• Record Type: Journal Article
• Authors: Lv, H. Y.; Lu, W. J.; Li, J. Y.; Xiao, R. C.; Wei, M. J.; Tong, P.; Zhu, X. B.; Sun, Y. P.
• Is Part Of: RSC advances. Volume 7:Issue 53(2017)
• Page Start: 33408
• Page End: 33412
• Publication Date: 2017-07-03
• Subjects: Chemistry -- Periodicals; 540.5
• DOI: 10.1039/c7ra05362b
• Languages: English
• ISSNs: 2046-2069

Abstract

Abstract : Intrinsic half-metallic ferromagnetism and direct-gap semiconductivity are predicted in ZrS2 nanoribbons with different edge configurations. Abstract : The electronic and magnetic properties of ZrS2 nanoribbons (NRs) are investigated based on first principles calculations. It is found that the ZrS2 NRs with armchair edges are all indirect band gap semiconductors without magnetism, and the band gap exhibits odd–even oscillation behavior with the increase of the ribbon width. For the NRs with zigzag edges, those with both edges S-terminated are nonmagnetic direct band gap semiconductors, and the gap decreases monotonically as a function of the ribbon width. However, the NRs with one edge S-terminated and the other edge Zr-terminated are ferromagnetic half-metals, while those with both edges Zr-terminated tend to be ferromagnetic half-metals when the width N ≥ 9. The magnetism of both systems mainly originates from the unsaturated edge Zr atoms. Depending on the different edge configurations and ribbon widths, the ZrS2 NRs exhibit versatile electronic and magnetic properties, making them promising candidates for applications in electronics and spintronics.