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

Du Y, Liu H, Xu B, Sheng L, Yin J, Duan CG, Wan X - Sci Rep (2015)

Bottom Line: In this paper, an antiferromagnetic insulating state has been found in the zigzag phosphorene nanoribbons (ZPNRs) from the comprehensive density functional theory calculations.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.

View Article: PubMed Central - PubMed

Affiliation: National Laboratory of Solid State Microstructures, and Department of Physics, Nanjing University, Nanjing. 210093, China.

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.

No MeSH data available.


Related in: MedlinePlus

The initial magnetic structures adopt for searching ground state (a) FM order; (b) AFM-1 order; (c) AFM-2 order; (d) AFM-3 order.
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f2: The initial magnetic structures adopt for searching ground state (a) FM order; (b) AFM-1 order; (c) AFM-2 order; (d) AFM-3 order.

Mentions: To check the possible magnetic instability, we double the unit cell along the periodic direction, and perform the spin-polarized calculation for the ZPNRs with widths from 8 to 12. We select four magnetic configurations: ferromagnetic (FM), intra-edge FM and inter-edge AFM (AFM-1), intra-edge AFM and inter-edge FM (AFM-2), intra-edge AFM and inter-edge AFM order (AFM-3), as shown in Figure 2. We first perform calculation for 8-ZPNR, and find that FM and AFM-1 configurations are unstable and always converge to NM states finally. On the other hand, the intra-edge AFM configurations are energetically more favorable than the NM. We find that the AFM-2 configuration is the ground state, and is about 108.89 meV lower in energy than the NM state as listed in Table 1. As shown in Figure 3(a), the magnetic moments are mainly located at the edge sites. The AFM-3 configuration is just 0.37 meV higher than the AFM-2 state, which indicates that the magnetic interaction between the two edges is very small and the large energy gain (about 109 meV) basically comes from the formation of AFM ordering along the edge.


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

Du Y, Liu H, Xu B, Sheng L, Yin J, Duan CG, Wan X - Sci Rep (2015)

The initial magnetic structures adopt for searching ground state (a) FM order; (b) AFM-1 order; (c) AFM-2 order; (d) AFM-3 order.
© Copyright Policy - open-access
Related In: Results  -  Collection

License
Show All Figures
getmorefigures.php?uid=PMC4352891&req=5

f2: The initial magnetic structures adopt for searching ground state (a) FM order; (b) AFM-1 order; (c) AFM-2 order; (d) AFM-3 order.
Mentions: To check the possible magnetic instability, we double the unit cell along the periodic direction, and perform the spin-polarized calculation for the ZPNRs with widths from 8 to 12. We select four magnetic configurations: ferromagnetic (FM), intra-edge FM and inter-edge AFM (AFM-1), intra-edge AFM and inter-edge FM (AFM-2), intra-edge AFM and inter-edge AFM order (AFM-3), as shown in Figure 2. We first perform calculation for 8-ZPNR, and find that FM and AFM-1 configurations are unstable and always converge to NM states finally. On the other hand, the intra-edge AFM configurations are energetically more favorable than the NM. We find that the AFM-2 configuration is the ground state, and is about 108.89 meV lower in energy than the NM state as listed in Table 1. As shown in Figure 3(a), the magnetic moments are mainly located at the edge sites. The AFM-3 configuration is just 0.37 meV higher than the AFM-2 state, which indicates that the magnetic interaction between the two edges is very small and the large energy gain (about 109 meV) basically comes from the formation of AFM ordering along the edge.

Bottom Line: In this paper, an antiferromagnetic insulating state has been found in the zigzag phosphorene nanoribbons (ZPNRs) from the comprehensive density functional theory calculations.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.

View Article: PubMed Central - PubMed

Affiliation: National Laboratory of Solid State Microstructures, and Department of Physics, Nanjing University, Nanjing. 210093, China.

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.

No MeSH data available.


Related in: MedlinePlus