Versatile Electronic and Magnetic Properties of Corrugated V₂O₅ Two-Dimensional Crystal and Its Derived One-Dimensional Nanoribbons: A Computational Exploration

Abstract

Density functional theory computations were performed to investigate the structural, electronic, and magnetic properties of V2O5 two-dimensional (2D) crystal and its derived one-dimensional (1D) nanoribbons. The corrugated V2O5 2D crystal is feasible energetically and behaves as a nonmagnetic semiconductor and can be converted into a magnetic metal by surface hydrogenation. Regardless of the ribbon width, the 1D single-layer zigzag nanoribbons are intrinsically magnetic metals, while energetically more favorable armchair analogues are nonmagnetic semiconductors. Depending on the hydrogenation sites, both zigzag and armchair V2O5 nanoribbons can be nonmagnetic semiconductors or magnetic half-metals.