Stability and Induced Magnetism by Edge Modification of HfS<sub>2</sub> Nanoribbons.

Abstract

The development of two-dimensional (2D) structures has had an immense impact on the field of nanoelectronics. However, many potential candidates for practical applications remain unexplored. One such underinvestigated group is HfS₂ nanoribbons. In this study, we aimed to assess the influence of nanoribbon geometries (armchair or zigzag) on key properties such as stability and band gap. Additionally, we explored the potential for edge-modification-induced magnetism. These investigations were conducted using first-principles calculations based on density functional theory (DFT). Our findings demonstrate that all simulated systems are thermodynamically stable and some also exhibit dynamical stability. In terms of band structure, the armchair configuration behaves as a semiconductor, while the zigzag configuration varies between semiconducting, metallic, and half-metallic depending on the edge characteristics. Apart from minor variations in band gap values, the ribbon's general properties remain consistent as their width changes. Most notably, we observed induced magnetism in HfS₂ nanoribbons through edge modifications, which transformed nonmagnetic ribbons into magnetic ones. Consequently, we demonstrate that HfS₂ nanoribbons are promising candidates for applications in both nanoelectronics and spintronics.