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Intrinsic half-metallicity in hydrogenated boron-nitride nanoribbons
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Image of FIG. 1.
FIG. 1.

(Color online) Prospective view of optimized stirrup, boat, twist-boat, and chair conformations of hydrogenated BN sheet. Boron, nitrogen, and hydrogen atoms are represented with light grey, black, and white spheres, respectively.

Image of FIG. 2.
FIG. 2.

(Color online) Calculated band structures of hydrogenated BN nanoribbon with the width of (a) w = 24.95 Å and (b) w = 57.39 Å, respectively. The grey and black lines represent spin-up and spin-down components, respectively. The Fermi level is set to 0 eV and L = , where a = 2.60 Å. Insets: The corresponding spin density with isovalue of 0.05 au.

Image of FIG. 3.
FIG. 3.

(Color online) Calculated electronic density-of-states (DOS) for hydrogenated BN nanoribbon with the width of w = 24.95 Å (top panel) and w = 57.39 Å (second panel), respectively. The third and bottom panels show the corresponding DOS for the w = 24.95 Å ribbon with 0.13 V/Å and −0.13 V/Å electric bias, respectively. and components of the spin are indicated with black and grey, respectively.

Image of FIG. 4.
FIG. 4.

(Color online). Calculated spin density (isovalue of 0.05 au) for hydrogenated BN zigzag nanoribbons with (a) 0.13 V/Å, (b) no bias, and (c) 0.13 V/Å electric bias, respectively.


Generic image for table
Table I.

Calculated binding energy per BN unit (), the band gap (), using DFT and dispersion-corrected (dc) DFT for chair, stirrup, boat, and twist-boat conformations of hydrogenated BN, respectively.


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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Intrinsic half-metallicity in hydrogenated boron-nitride nanoribbons