Table 2.
Featured electronic transitions. The featured electronic transitions are presented for undoped and doped models. The criterion for selecting the states is the vicinity of the transition energy to the bandgap, large value oscillator strength, and potential to contribute to the charge transfer. Indices of doped orbitals are indicated with prime sign. Bright excitations are enlabeled in accordance with Fig. 1(c). Cartesian projections are included to identify the transitions of similar symmetry.
| index | description | orbital pairs | main data | cartesian projections | ||||
|---|---|---|---|---|---|---|---|---|
| hole index |
electron index |
oscillator strength |
transition energy, eV |
< 010 > Dx |
< 001 > Dy |
< 100 > Dz |
||
| Undoped (100) TiO2 anatase + H2O, HO = 288 | ||||||||
| 1 | Bright, 1st | HO−7 | LU | 3.40182621 | 2.4003 | −4.3875 | 0.1813 | 0.0025 |
| 2 | Bright, 2nd | HO−8 | LU+3 | 3.01603938 | 2.7111 | −0.0317 | −0.0648 | 3.8899 |
| Ru-doped (100) TiO2 anatase + H2O, HO′ = 292 | ||||||||
| 1′ | Charged, Ru → slab | HO′−2 | LU′+4 | 0.89327673 | 1.3504 | 0.0887 | −0.7205 | −2.9109 |
| 2′ | Bright, 1st analog | HO′−10 | LU′+2 | 2.16722662 | 2.5076 | −3.4274 | −0.0128 | 0.1078 |
| 3′ | Bright, distortion-due | HO′−7 | LU′+3 | 2.74285120 | 2.5915 | 3.7948 | −0.0099 | −0.0044 |
| 4′ | Bright, 3rd analog | HO′−21 | LU′+2 | 1.98818034 | 2.8562 | −0.0275 | −0.3825 | 3.0535 |
| 5′ | Bright, 2nd analog | HO′−11 | LU′+4 | 1.46676219 | 2.8725 | 0.0729 | −0.0262 | 2.6347 |
| 6′ | Charged, slab → Ru | HO′−13 | LU′+1 | 0.18207940 | 2.1087 | −1.0814 | −0.0715 | −0.0169 |
| 7′ | Neutral, Ru → Ru | HO′−2 | LU′+1 | 0.18397963 | 0.5293 | 0.1680 | −0.3840 | 2.1339 |