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

TL;DR

This study uses first-principles calculations to explore the electronic and magnetic properties of ZrS2 nanoribbons, revealing edge-dependent behaviors including semiconducting and half-metallic ferromagnetic states, with potential applications in electronics and spintronics.

Contribution

It provides a comprehensive analysis of how edge configurations and ribbon widths influence the electronic and magnetic properties of ZrS2 nanoribbons, highlighting their versatility and potential for device applications.

Findings

Armchair ZrS2 NRs are indirect-gap semiconductors without magnetism.

Zigzag NRs with mixed edges can be ferromagnetic half-metals.

Edge states mainly originate from unsaturated Zr atoms.

Abstract

The electronic and magnetic properties of ZrS2 nanoribbons (NRs) are investigated based on the 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-metal, while those with both edges Zr-terminated tend to be ferromagnetic half-metal when the width $N\geq9$. 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 the applications of electronics and spintronics.