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(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.
(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.
(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.
(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.
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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