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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

(a) Ball-and-stick model of 8-ZPNR; (b) Band structure of 8-ZPNR calculated by HSE06 scheme; (c) Back line denotes the band width as the function of ribbon width, red line is the band split at the Γ point as the function of ribbon width.
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f1: (a) Ball-and-stick model of 8-ZPNR; (b) Band structure of 8-ZPNR calculated by HSE06 scheme; (c) Back line denotes the band width as the function of ribbon width, red line is the band split at the Γ point as the function of ribbon width.

Mentions: The relaxed lattice constants in our HSE06 calculation for monolayer phosphorene are a = 3.29 Å, b = 4.51 Å, in good agreement with other theoretical calculations1725. Following the convention about the GNRs23, the ZPNRs are classified by the number of sawlike lines across the ribbon width as shown in Figure 1(a). It had been found that the edge states of the narrow ZPNRs are strongly hybridized together, we thus focus on the ribbons with width larger than 8, where the edge states are well defined, and the electronic structure and magnetic properties are almost not dependent on the width of ribbon. Upon structure relaxations, we find that the bond b1, which connects the edge P atom and P atoms in the interior of the nanoribbon as shown in Figure 1(a), decreases from 2.22 Å to 2.14 Å for 8-ZPNR. The corresponding edge angles α and β increase from 96.3° to 100.9°, and from 102.1° to 108.8°, respectively. Similar structural change has also been found for other PZNRs with different width, in consistent with the previous calculations25.


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)

(a) Ball-and-stick model of 8-ZPNR; (b) Band structure of 8-ZPNR calculated by HSE06 scheme; (c) Back line denotes the band width as the function of ribbon width, red line is the band split at the Γ point as the function of ribbon width.
© Copyright Policy - open-access
Related In: Results  -  Collection

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

f1: (a) Ball-and-stick model of 8-ZPNR; (b) Band structure of 8-ZPNR calculated by HSE06 scheme; (c) Back line denotes the band width as the function of ribbon width, red line is the band split at the Γ point as the function of ribbon width.
Mentions: The relaxed lattice constants in our HSE06 calculation for monolayer phosphorene are a = 3.29 Å, b = 4.51 Å, in good agreement with other theoretical calculations1725. Following the convention about the GNRs23, the ZPNRs are classified by the number of sawlike lines across the ribbon width as shown in Figure 1(a). It had been found that the edge states of the narrow ZPNRs are strongly hybridized together, we thus focus on the ribbons with width larger than 8, where the edge states are well defined, and the electronic structure and magnetic properties are almost not dependent on the width of ribbon. Upon structure relaxations, we find that the bond b1, which connects the edge P atom and P atoms in the interior of the nanoribbon as shown in Figure 1(a), decreases from 2.22 Å to 2.14 Å for 8-ZPNR. The corresponding edge angles α and β increase from 96.3° to 100.9°, and from 102.1° to 108.8°, respectively. Similar structural change has also been found for other PZNRs with different width, in consistent with the previous calculations25.

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