Table 1. Calculated Binding Energy (EBinding), Dissociation Energy (Edissociation), Bond Lengths (RX–O), Bond Angle (<X–O–X), and Band Gap (Eband gap) of the Initial, Intermediate, and Final Configurations Describing O3 Interaction with the Group-IV Elemental Monolayersa.
| O3 complexes | graphene | silicene | germanene | stanene | |
|---|---|---|---|---|---|
| initial (noninteracting) configuration | TEinitial (eV) | –177.16 | –101.08 | –88.22 | –76.82 |
| RX–O (Å) | RC–O = 4.5 | RSi–O = 4.5 | RGe–O = 4.5 | RSn–O = 4.5 | |
| physisorbed configuration | TEphysisorbed (eV) | –179.68 | |||
| Ebinding (eV) | –0.29 | ||||
| RX–O (Å) | RC–O = 2.9 | ||||
| intermediate configuration (O3 → O + O2) | TEintermediate (eV) | –179.82 | –105.73 | –90.82 | –79.75 |
| Ebinding1 (eV) | –0.43 | –4.65 | –2.60 | –2.93 | |
| E(barrier height)1 (eV) | 0.68 | ||||
| RX1–O (Å) | RC–O = 1.56 | RSi–O = 1.71 | RGe–O = 1.82 | RSn–O = 2.04 | |
| final (oxidized) configuration (O3 → O + O + O) | TEfinal (eV) | –176.47 | –110.83 | –92.49 | –81.50 |
| E(barrier height)2 (eV) | 2.53 | 0.45 | 0.27 | ||
| Edissociation (eV) | 1.21 | –9.75 | –4.43 | –4.58 | |
| RX2–O (Å) | RC–O = 1.47 | RSi–O = 1.72 | RGe–O = 1.86 | RSn–O = 2.06 | |
| <(X–O–X) (deg) | 55 | 82 | 84 | 87 | |
| Eband gap (eV) | 0.64 | 0.48 | 0.24 | 0.10 | |
a
Edissociation = (TEinitial – TEfinal) and Ebinding = (TEmonolayer+O3 – TEmonolayer – TEO3). TE is the total energy of the system.