Table 1 |
||||
| The bandgaps and the relative bandgap correction R of 16 sp semiconductors and the predicted α-g-B3N3C | ||||
| Solid | LDA | MBJ |  |
Expt. |
| C | 4.11 | 4.93 | 16.6 | 5.48 |
| Si | 0.47 | 1.17 | 59.8 | 1.17 |
| Ge | 0.00 | 0.85 | 100.0 | 0.74 |
| LiF | 8.94 | 12.94 | 30.9 | 14.20 |
| LiCl | 6.06 | 8.64 | 29.9 | 9.40 |
| MgO | 4.70 | 7.17 | 34.4 | 7.83 |
| ScN | −0.14 | 0.90 | 115.6 | 0.90 |
| SiC | 1.35 | 2.28 | 40.8 | 2.40 |
| BN | 4.39 | 5.85 | 25.0 | 6.25 |
| GaN | 1.63 | 2.81 | 42.0 | 3.20 |
| GaAs | 0.30 | 1.64 | 81.7 | 1.52 |
| AlP | 1.46 | 2.32 | 37.1 | 2.45 |
| ZnS | 1.84 | 3.66 | 49.7 | 3.91 |
| CdS | 0.86 | 2.66 | 67.7 | 2.42 |
| AlN | 4.17 | 5.55 | 24.9 | 6.28 |
| ZnO | 0.75 | 2.68 | 72.0 | 3.44 |
| α-g-B3N3C | 0.83 | 1.22 | 32.0 | − |
The theoretical and experimental bandgaps (in eV) of the 16 sp semiconductors are directly taken from
[25]. The relative bandgap correction
(in %) is calculated from the equation
, where ΔMBJ and ΔLDA are the calculated bandgaps using XC potentials MBJ and LDA.
Li et al. Nanoscale Research Letters 2012 7:624 doi:10.1186/1556-276X-7-624
