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

• Published in: Journal of physical chemistry. C Vol. 114; no. 20; pp. 9234 - 9238
• Main Authors: He, Tao, Pan, Fengchun, Xi, Zexiao, Zhang, Xuejuan, Zhang, Hongyu, Wang, Zhenhai, Zhao, Mingwen, Yan, Shishen, Xia, Yueyuan
• Format: Journal Article
• Language: English
• Published: American Chemical Society 27-05-2010
• Subjects: C: Nanops and Nanostructures
• ISSN: 1932-7447; 1932-7455
• DOI: 10.1021/jp912143p

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.