Electronic and magnetic properties of transition-metal-Doped monolayer black phosphorus by defect engineering

Yiren Wang; Anh Pham; Sean Li; Jiabao Yi

doi:10.1021/acs.jpcc.6b00981

Electronic and magnetic properties of transition-metal-Doped monolayer black phosphorus by defect engineering

Yiren Wang
, Anh Pham
, Sean Li
, Jiabao Yi^*

^*Corresponding author for this work

Research output: Contribution to journal › Article › peer-review

49 Scopus citations

Abstract

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 ?_B, further demonstrating the important role of vacancy in the doping of transition-metal elements in M-BP.

Original language	English
Pages (from-to)	9773-9779
Number of pages	7
Journal	Journal of Physical Chemistry C
Volume	120
Issue number	18
DOIs	https://doi.org/10.1021/acs.jpcc.6b00981
State	Published - 12 May 2016
Externally published	Yes

Bibliographical note

Publisher Copyright:
© 2016 American Chemical Society.

ASJC Scopus subject areas

Electronic, Optical and Magnetic Materials
General Energy
Physical and Theoretical Chemistry
Surfaces, Coatings and Films

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Cite this

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title = "Electronic and magnetic properties of transition-metal-Doped monolayer black phosphorus by defect engineering",

abstract = "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 (VP) can be magnetic with a rather high formation energy, and the (VP + VP) 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 (TMP + VP) defect complex. In addition, (CoP + VP) has a magnetic moment of 0.10 ?B, further demonstrating the important role of vacancy in the doping of transition-metal elements in M-BP.",

author = "Yiren Wang and Anh Pham and Sean Li and Jiabao Yi",

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T1 - Electronic and magnetic properties of transition-metal-Doped monolayer black phosphorus by defect engineering

AU - Wang, Yiren

AU - Pham, Anh

AU - Li, Sean

AU - Yi, Jiabao

PY - 2016/5/12

Y1 - 2016/5/12

N2 - 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 (VP) can be magnetic with a rather high formation energy, and the (VP + VP) 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 (TMP + VP) defect complex. In addition, (CoP + VP) has a magnetic moment of 0.10 ?B, further demonstrating the important role of vacancy in the doping of transition-metal elements in M-BP.

AB - 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 (VP) can be magnetic with a rather high formation energy, and the (VP + VP) 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 (TMP + VP) defect complex. In addition, (CoP + VP) has a magnetic moment of 0.10 ?B, further demonstrating the important role of vacancy in the doping of transition-metal elements in M-BP.

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DO - 10.1021/acs.jpcc.6b00981

M3 - Article

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JO - Journal of Physical Chemistry C

JF - Journal of Physical Chemistry C

IS - 18

ER -

Electronic and magnetic properties of transition-metal-Doped monolayer black phosphorus by defect engineering

Abstract

Bibliographical note

ASJC Scopus subject areas

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