Adsorption energy Ead (eV), distance between monolayer and ozone molecule measured from the closest side oxygen. This work explores ozone adsorption on carbon, phosphorus, silicon, and oxygen doped boron nitride. Results show that silicon doped BN yields the strongest result with chemisorption of ozone. Phosphorus doped BN also shows promising results. h (Å), band gap Eg (eV), and gap type of selected monolayers.
| Monolayer | E ad (eV) | h (Å) | E g (eV) | Gap type |
|---|---|---|---|---|
| BN-TBB | −0.155 | 3.18 | 0 | Metallic |
| BN-TBN | −0.155 | 3.26 | 0 | Metallic |
| BN-TNN | −0.155 | 3.27 | 0 | Metallic |
| C-BN | −0.272 | 1.98 | 2.314 | Indirect |
| Si-BN | −8.074 | 2.57 | 3.393 | Indirect |