Lattice constant a (Å), band gaps Eg (eV), gap type, and defect formation energy Ef of pure and doped boron nitride monolayers.
| Monolayer | a (Å) | E g (eV) | Gap type | E f (Ha) |
|---|---|---|---|---|
| 44BN | 9.997 | 4.252 | Indirect | N/A |
| C-BN | 10.047 | 3.177 | Direct | 0.072 |
| O-BN | 10.118 | 1.805 | Indirect | 0.207 |
| Si-BN | 10.400 | 1.532 | Indirect | 0.911 |
| P-BN | 10.346 | 0.692 | Direct | 0.746 |