Electronic and Magnetic Properties of Transition-Metal-Doped Monolayer Black Phosphorus by Defect Engineering

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• 作者：Yiren Wang ; Anh Pham ; Sean Li ; Jiabao Yi
• 刊名：Journal of Physical Chemistry C
• 出版年：2016
• 出版时间：May 12, 2016
• 年：2016
• 卷：120
• 期：18
• 页码：9773-9779
• 全文大小：453K
• 年卷期：0
• ISSN：1932-7455

文摘

We investigate the structural, electronic, and magnetic properties of monolayer black phosphorus (M-BP) doped with 3d transition-metal elements by considering defects and defect complexes. The results show that pristine M-BP is nonmagnetic. P vacancy (V_P) can be magnetic with a rather high formation energy, and the (V_P + V_P) complex is nonmagnetic as well. Doping with transition metals of V, Cr, Mn, Fe, or Ni can induce magnetism, but Co doping will not. The magnetism is originated from their d orbitals. The formation energies of Mn, Co, and Fe doping can be significantly reduced with the existence of P vacancy by the formation of a substitutional and P vacancy (TM_P + V_P) defect complex. In addition, (Co_P + V_P) has a magnetic moment of 0.10 μ_B, further demonstrating the important role of vacancy in the doping of transition-metal elements in M-BP.