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

Density functional theory computations were performed to investigate the structural, electronic, and magnetic properties of V 2 O 5 two-dimensional (2D) crystal and its derived one-dimensional (1D) nanoribbons. The corrugated V 2 O 5 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 V 2 O 5 nanoribbons can be nonmagnetic semiconductors or magnetic half-metals.