First-Principles Study of Titania Nanoribbons: Formation, Energetics, and Electronic Properties

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• 作者：Tao He ; Fengchun Pan ; Zexiao Xi ; Xuejuan Zhang ; Hongyu Zhang ; Zhenhai Wang ; Mingwen Zhao ; Shishen Yan ; Yueyuan Xia
• 刊名：Journal of Physical Chemistry C
• 出版年：2010
• 出版时间：May 27, 2010
• 年：2010
• 卷：114
• 期：20
• 页码：9234-9238
• 全文大小：297K
• 年卷期：v.114,no.20(May 27, 2010)
• ISSN：1932-7455

文摘

The geometric, electronic, and magnetic properties of titania nanoribbons (TiO₂NRs) are investigated with use of first-principles calculations within density-functional theory. The TiO₂NRs formed by cutting ultrathin TiO₂ nanosheet along armchair and zigzag axes have high energetic stability. Zigzag TiO₂NRs are more preferable than armchair ones. The electronic structures of TiO₂NRs highly depend on the growth orientation and the ribbon width. Introducing oxygen vacancy defects into the edges of zigzag TiO₂NRs under poor oxygen conditions can reduce the band gap and trigger the spin-polarization of edge states. These TiO₂NRs with well-defined atomic structures, high stability, and tunable electronic properties are expected to have potential applications in solar cells, spintronic devices, and sensors.