Fig 1.
Schematic diagram of 4-ABNNRs with length = 3 and a boron atom vacancy at p3.
The unit cells are highlighted and the atoms are numbered.
Fig 2.
Schematic diagram of 4-ZBNNRs with length = 3 and a boron atom vacancy at p3.
The unit cells are highlighted and the atoms are numbered.
Table 1.
Computed NNTB model parameters for monolayer BNNR.
Fig 3.
Band structure of 9-ABNNRs (a) pristine, with (b) a single nitrogen vacancy at p2 and (c) a single boron vacancy at p3.
Fig 4.
Band structure of 9-ZBNNRs (a) pristine, (b) with a single nitrogen vacancy at p2 and (c) with a single boron vacancy at p3.v.
Fig 5.
Local DOS of 9-ABNNRs (a) pristine, (b) with a single nitrogen vacancy at p2 and (c) with a single boron vacancy at p3.
Fig 6.
Local DOS of 9-ZBNNRs (a) pristine, (b) with a single nitrogen vacancy at p2 and (c) with single boron vacancy at p3.
Fig 7.
Band structure after edge perturbation of (a) −1 eV, (b) −2 eV and (c) −3 eV on the bottom edge boron atoms of single boron vacancy 9-ABNNRs at p3. The red dotted lines represent the benchmark from Ref. [17] without vacancy.
Fig 8.
Band structure after the edge perturbation of (a) +1 eV, (b) +2 eV and (c) +3 eV on the bottom edge boron atoms of a single boron vacancy 9-ABNNRs at p3.
Fig 9.
Local DOS after edge perturbation of (a) −1 eV, (b) −2 eV and (c) −3 eV on bottom edge boron atoms of a single boron vacancy 9-ABNNRs at p3.
Fig 10.
Local DOS after the edge perturbation of (a) +1 eV, (b) +2 eV and (c) +3 eV on the bottom edge boron atoms of a single boron vacancy 9-ABNNRs at p3.
Fig 11.
Band structure after the edge perturbation of (a) −1 eV, (b) −2 eV and (c) −3 eV on the bottom edge nitrogen atoms of a single nitrogen vacancy 9-ABNNRs at p2.
Fig 12.
Band structure after the edge perturbation of (a) +1 eV, (b) +2 eV and (c) +3 eV on the bottom edge nitrogen atoms of a single nitrogen vacancy 9-ABNNRs at p2.
Fig 13.
Local DOS after the edge perturbation of (a) −1 eV, (b) −2 eV and (c) −3 eV on the bottom edge nitrogen atoms of a single nitrogen vacancy 9-ABNNRs at p2.
Fig 14.
Local DOS after the edge perturbation of (a) +1 eV, (b) +2 eV and (c) +3 eV on the bottom edge nitrogen atoms of a single nitrogen vacancy 9-ABNNRs at p2.
Fig 15.
Band structure after edge perturbation of (a) −1 eV, (b) −2 eV and (c) −3 eV on the top edge boron atoms of a single boron vacancy 9-ZBNNRs at p3. The red dotted lines represent the benchmark from Ref. [17] without a vacancy.
Fig 16.
Band structure after the edge perturbation of (a) +1 eV and (b) +2 eV, (c) +3 eV on the top edge boron atoms of a single boron vacancy 9-ZBNNRs at p3.
Fig 17.
Local DOS after the edge perturbation of (a) −1 eV, (b) −2 eV and (c) −3 eV on the top edge boron atoms of a single boron vacancy 9-ZBNNRs at p3.
Fig 18.
Local DOS after the edge perturbation of (a) +1 eV, (b) +2 eV and (c) +3 eV on the top edge boron atoms of a single boron vacancy 9-ZBNNRs at p3.
Fig 19.
Band structure after the edge perturbation of (a) −1 eV, (b) −2 eV, (c) −3 eV on the bottom edge nitrogen atoms of a single nitrogen vacancy 9-ZBNNRs at p2.
Fig 20.
Band structure after the edge perturbation of (a) +1 eV, (b) +2 eV, (c) +3 eV on the bottom edge nitrogen atoms of a single nitrogen vacancy 9-ZBNNRs at p2.
Fig 21.
Local DOS after the edge perturbation of (a) −1 eV, (b) −2 eV, (c) −3 eV on the bottom edge nitrogen atoms of a single nitrogen vacancy 9-ZBNNRs at p2.
Fig 22.
Local DOS after the edge perturbation of (a) +1 eV, (b) +2 eV, (c) +3 eV on the bottom edge nitrogen atoms of a single nitrogen vacancy 9-ZBNNRs at p2.