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

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• 作者：Qing Tang ; Fengyu Li ; Zhen Zhou ; Zhongfang Chen
• 刊名：Journal of Physical Chemistry C
• 出版年：2011
• 出版时间：June 23, 2011
• 年：2011
• 卷：115
• 期：24
• 页码：11983-11990
• 全文大小：1161K
• 年卷期：v.115,no.24(June 23, 2011)
• ISSN：1932-7455

文摘

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.