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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

Electronic and magnetic properties of a series of N-ZPNRs(N = 8 to 12): (a) band gap and (b) magnetic moment of ZPNR with AFM-2 configuration as the function of ribbon width; (c) energy differences between the NM state and AFM-2 ground state change with the ribbon width.
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f4: Electronic and magnetic properties of a series of N-ZPNRs(N = 8 to 12): (a) band gap and (b) magnetic moment of ZPNR with AFM-2 configuration as the function of ribbon width; (c) energy differences between the NM state and AFM-2 ground state change with the ribbon width.

Mentions: We also calculate a series of N-ZPNRs (N from 9 to 12), and find that regardless the ribbon width, the FM and AFM-1 configurations are not stable. The energy difference between the AFM-2 and AFM-3 approach to zero with increasing the ribbon width, which again indicates that the inter-edge magnetic interaction is very weak. The AFM-2 and AFM-3 are almost degenerate in energy, and their electronic bands are also almost the same, thus the energy difference between the magnetic state and NM is an important value, which is close to 115 meV as shown in Figure 4(c). As shown in Figure 3(a), there are basically four magnetic sites, thus the energy gain per site is about 29 meV, which is higher than many other 1D cases1314. As displayed in Figure 4, the magnetic moment at the edge atoms (around 0.l55 μB) also hardly depend on the ribbon width.


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)

Electronic and magnetic properties of a series of N-ZPNRs(N = 8 to 12): (a) band gap and (b) magnetic moment of ZPNR with AFM-2 configuration as the function of ribbon width; (c) energy differences between the NM state and AFM-2 ground state change with the ribbon width.
© Copyright Policy - open-access
Related In: Results  -  Collection

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

f4: Electronic and magnetic properties of a series of N-ZPNRs(N = 8 to 12): (a) band gap and (b) magnetic moment of ZPNR with AFM-2 configuration as the function of ribbon width; (c) energy differences between the NM state and AFM-2 ground state change with the ribbon width.
Mentions: We also calculate a series of N-ZPNRs (N from 9 to 12), and find that regardless the ribbon width, the FM and AFM-1 configurations are not stable. The energy difference between the AFM-2 and AFM-3 approach to zero with increasing the ribbon width, which again indicates that the inter-edge magnetic interaction is very weak. The AFM-2 and AFM-3 are almost degenerate in energy, and their electronic bands are also almost the same, thus the energy difference between the magnetic state and NM is an important value, which is close to 115 meV as shown in Figure 4(c). As shown in Figure 3(a), there are basically four magnetic sites, thus the energy gain per site is about 29 meV, which is higher than many other 1D cases1314. As displayed in Figure 4, the magnetic moment at the edge atoms (around 0.l55 μB) also hardly depend on the ribbon width.

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