Pimenta Bruno G A, da Conceição Vasconcelos Railson, de Oliveira Neto Pedro H, F de Menezes Rafael, Sprenger Kayla G, Gargano Ricardo
Institute of Physics,University of Brasília, Brasilia, DF 70910-900, Brazil.
Department of Chemical and Biological Engineering, University of Colorado Boulder, Boulder, Colorado 80309-0401, United States.
Langmuir. 2025 Aug 12;41(31):21066-21072. doi: 10.1021/acs.langmuir.5c02830. Epub 2025 Jul 29.
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 HfS 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 HfS nanoribbons through edge modifications, which transformed nonmagnetic ribbons into magnetic ones. Consequently, we demonstrate that HfS nanoribbons are promising candidates for applications in both nanoelectronics and spintronics.
二维（2D）结构的发展对纳米电子学领域产生了巨大影响。然而，许多实际应用的潜在候选材料仍未得到探索。其中一个研究不足的类别是HfS纳米带。在本研究中，我们旨在评估纳米带几何形状（扶手椅型或锯齿型）对稳定性和带隙等关键特性的影响。此外，我们还探索了边缘修饰诱导磁性的可能性。这些研究是基于密度泛函理论（DFT）的第一性原理计算进行的。我们的研究结果表明，所有模拟系统在热力学上都是稳定的，有些还表现出动力学稳定性。在能带结构方面，扶手椅构型表现为半导体，而锯齿构型根据边缘特性在半导体、金属和半金属之间变化。除了带隙值的微小变化外，随着纳米带宽度的变化，其一般性质保持一致。最值得注意的是，我们通过边缘修饰在HfS纳米带中观察到了诱导磁性，这将非磁性纳米带转变为磁性纳米带。因此，我们证明了HfS纳米带在纳米电子学和自旋电子学应用中都是有前途的候选材料。
