Table 2. Calculated band gap of silicane functionalized with different molecular groups.
| Chemical group | Year | Refs. | Method | Band gap (eV) | Direct/Indirect | Comments |
|---|---|---|---|---|---|---|
| Phenol | 2016 | [121] | GGA (PBE) PAW | 1.88 | Direct | Si12C24H28O4 |
| GGA vdW-DF (optB88) | 1.92 | |||||
| GGA DFT-D2 | 1.90 | |||||
| Anthracyl | 2016 | [116] | GGA (PBE) PAW | 1.72 | Direct | Si12C56H44 |
| Naphthyl | 2016 | [116] | GGA (PBE) PAW | 1.99 | Direct | Si12C40H36 |
| Hydroxyl | 2015 | [102] | vdW-DF (NC-PP) | 0.7 | Direct | |
| MO6-L (6-31G*) | 1.2 | Direct | ||||
| HSEH1PBE (6-31G*) | 1.5 | Direct | ||||
| Methyl | 2015 | [102] | vdW-DF (DZ-BS) NC-PP | 1.8 | Direct | |
| MO6-L (6-31G*) | 2.2 | Direct | ||||
| HSEH1PBE (6-31G*) | 2.5 | Direct | ||||
| Phenyl | 2015 | [114] | GGA (PBE) PAW | 2.0 | Indirect | Si18C36H42 |
| Ethoxy | 2015 | [114] | GGA (PBE) PAW | 1.7 | Direct | Si18C12O6H42 |
| Amine | 2015 | [114] | GGA (PBE) PAW | 1.7 | Direct | Si18C12N6H48 |
| Propyl | 2015 | [114] | GGA (PBE) PAW | 1.8 | Indirect | Si18C18H54 |
| Nitrophenyl diazonium | 2015 | [119] | GGA (PBE) DFT-D2 / | 0.79 | Indirect | NDP:Si ratio = 1:8 |
| HSE06, PAW | 0.30 | NA | NDP:Si ratio = 1:18 | |||
| 0.26 | NA | NDP:Si ratio = 1:32 | ||||
| Deanol | 2014 | [117] | GGA (PBE) PAW | – | – | Si10H8(OCH2CH2NH(CH3)2 |
| Methyl | 2013 | [111] | GGA (PBE) | 1.67 | Direct | Si8H4(CH3)4 |
| Hexyl | 2013 | [111] | GGA (PBE) | 1.66 | Direct | Si8H4(C6H13)4 |
| Phenol | 2013 | [115] | GGA (PBE) PAW | 1.88 | Direct | Si6H4(C6H4OH)2, para- |
| Phenyl | 2011 | [112] | GGA (PBE) PAW | 1.92 | Direct | Si6H4(C6H5)2 |
Note: GGA stand for generalized gradient approximation, PBE for Perdew, Burke, and Ernzerhof, PAW for projector-augmented wave, and NDP for nitrophenyl diazonium.