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arXiv · 1409.4134

Tunable Magnetic Semiconductor Behavior Driven by Half-Filled One Dimensional Band in Zigzag Phosphorene Nanoribbons

Yongping Du·Huimei Liu·Bo Xu·Li Sheng·Jiang Yin·Chun-Gang Duan·Xiangang Wan
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Abstract

An antiferromagnetic insulating state has been found in the zigzag phosphorene nanoribbons (ZPNRs) from a comprehensive density functional theory calculations. Comparing with other one-dimensional systems, the magnetism in ZPNRs display several surprising characteristics: (i) the magnetic moments are antiparallel arranged at each zigzag edge; (ii) the magnetism is quite stable in energy (about 29 meV/magnetic-ion) and the band gap is big (about 0.7 eV); (iii) a moderate compressive strain will induce a magnetic to nonmagnetic as well as semiconductor to metal transition. All of these phenomena arise naturally due to one unique mechanism, namely the electronic instability induced by the half-filled one dimensional bands which cross the Fermi level at around {\pi}/2a. The unusual electronic and magnetic properties in ZPNRs endow them great potential for the applications in nanoelectronic devices.

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Yongping Du, Huimei Liu, Bo Xu, Li Sheng, Jiang Yin, Chun-Gang Duan, Xiangang Wan. 2014-09-15. Tunable Magnetic Semiconductor Behavior Driven by Half-Filled One Dimensional Band in Zigzag Phosphorene Nanoribbons. https://doi.org/10.1038/srep08921

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