Edge-controlled half-metallic ferromagnetism and direct-gap semiconductivity in ZrS2 nanoribbons

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.