Metal-Free Magnetism and Half-Metallicity of Carbon Nitride Nanotubes: A First-Principles Study

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• 作者：Zhaoyong Guan ; Jiajun Wang ; Jing Huang ; Xiaojun Wu ; Qunxiang Li ; Jinlong Yang
• 刊名：Journal of Physical Chemistry C
• 出版年：2014
• 出版时间：October 2, 2014
• 年：2014
• 卷：118
• 期：39
• 页码：22491-22498
• 全文大小：447K
• ISSN：1932-7455

文摘

Recently transition-metal-free magnetism and half-metallicity have drawn enormous attention due to their potential applications in spintronic devices. In this work, we examine the stability, electronic structures, and magnetic properties of single-walled C₄N₃ nanotubes (SWCNNTs) by performing extensive spin-polarized density functional theory calculations and molecular dynamics simulations. The theoretical results clearly reveal that all examined SWCNNTs are stable at room temperature. Armchair (n, n) (n = 4鈥?0), zigzag (n, 0) (n = 7鈥?0), and two helical SWCNNTs have ferromagnetic ground states. All armchair SWCNNTs are metal-free half-metals, helical SWCNNTs with small radii are bipolar magnetic semiconductors, and zigzag SWCNNTs show size dependency, in which the semiconductor-to-metal transition can be realized by increasing their radii. Moreover, the total magnetic moments of SWCNNTs can be tuned by changing the number of primary C₄N₃ unit cells. These findings bring us the possibility of building functional electronic/spintronic devices with SWCNNTs due to the tunable metal-free magnetism and half-metallicity.