Unexpected magnetic semiconductor behavior in zigzag phosphorene nanoribbons driven by half-filled one dimensional band

Scientific Reports
Yongping DuXiangang Wan

Abstract

Phosphorene, as a novel two-dimensional material, has attracted a great interest due to its novel electronic structure. The pursuit of controlled magnetism in Phosphorene in particular has been persisting goal in this area. In this paper, an antiferromagnetic insulating state has been found in the zigzag phosphorene nanoribbons (ZPNRs) from the 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) the electronic and magnetic properties is almost independent on the width of nanoribbons; (iv) 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 π/2a. The unusual electronic and magnetic properties in ZPNRs endow them possible potential for the applications in nanoelectronic devices.

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Citations

Jan 28, 2016·The Journal of Physical Chemistry Letters·Arqum HashmiJisang Hong
Apr 21, 2016·The Journal of Physical Chemistry Letters·Matthieu Fortin-DeschênesOussama Moutanabbir
May 18, 2016·Scientific Reports·M Umar FarooqJisang Hong
Jan 24, 2017·Angewandte Chemie·Rui GusmãoMartin Pumera
Mar 24, 2016·Nanoscale·Ville VierimaaHannu-Pekka Komsa
Jun 13, 2017·Journal of Physics. Condensed Matter : an Institute of Physics Journal·Andrew Cupo, Vincent Meunier
Jun 9, 2015·Physical Chemistry Chemical Physics : PCCP·Huiling ZhengYu Yan
Jul 18, 2019·Journal of Physics. Condensed Matter : an Institute of Physics Journal·Xiao-Long LüHang Xie
May 29, 2015·Journal of Physics. Condensed Matter : an Institute of Physics Journal·Guodong YuYisong Zheng
Jul 16, 2020·Journal of Physics. Condensed Matter : an Institute of Physics Journal·Benliang ZhouBenhu Zhou
Sep 26, 2020·Physical Chemistry Chemical Physics : PCCP·Shuai ZhangYu Jia
Jun 4, 2016·Physical Review Letters·L SeixasA H Castro Neto
Nov 17, 2019·Materials·Shengqiang Lai, Yongping Du
Feb 13, 2021·Journal of Physics. Condensed Matter : an Institute of Physics Journal·Xing ChengGuanghui Zhou

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Methods Mentioned

BETA
AFM

Software Mentioned

Vienna ab initio simulation package ( VASP )

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