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saturate the dangling bond is energetically favorable. Hydrogenation effects on the electronic structures of hBxNRs and hByNRs. The electronic band structure of the 8-hBxNR and 8-hByNR are shown in Fig. 9 (a) and (b). The major feature of the band structure, namely the metallicity, is preserved upon hydrogenation. In the pristine ByNRs, it is found that the band structure varies significantly with the ribbon width, bot AFM and FM 7-ByNR are semiconductor with an indirect band gap. For hByNRs, with increasing Ny from 4 to 12, hByNR changes first from metal to semiconductor and then to metal again. The 7-hByNR is a semiconductor with an indirect band gap around ~ 0.28 eV (Fig. 9 (c)), the same value as in the AFM ground state of the pristine 7-ByNR. In addition, compared with the corresponding pristine BxNRs, the conductance of hBxNRs increases with the ribbon width as there are more bands crossing the Fermi level. Figure 9. Calculated band structure of (a) 8-hByNR, (b) 8-hBxNR and (c) 7-hByNR.PDF Image | Magnetic Properties of Borophene Nanoribbons
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