The band gap of the pristine ADP crystal with different DFT functionals.
| Functionals | The band gap (eV) |
|---|---|
| Experimental | 6.96 |
| PBE | 5.97 |
| HSE06 | 6.76 |
| PBE0 | 7.79 |
| HSE03 | 6.51 |
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