Table 2 The WF and formation energy of the 4 × 4 graphene doped with the atoms of Al, B, P, N and Si, respectively
The number of doping atoms | WF (eV) | Formation energy (eV) | ||||||||
|---|---|---|---|---|---|---|---|---|---|---|
Al | B | P | N | Si | Al | B | P | N | Si | |
1 | 4.309 | 4.767 | 3.53 | 3.615 | 3.987 | 10.618 | 2.7 | 6.85 | 2.312 | 7.069 |
2 | 4.312 | 4.806 | 3.253 | 3.455 | 3.919 | 9.972 | 2.881 | 6.546 | 2.384 | 7.588 |
3 | 4.229 | 4.926 | 3.169 | 3.355 | 3.902 | 11.257 | 2.915 | 6.868 | 2.43 | 7.602 |
4 | 4.106 | 5.103 | 3.139 | 3.254 | 3.889 | 11.88 | 3.007 | 7.09 | 2.446 | 7.92 |
5 | 3.869 | 5.126 | 3.108 | 3.302 | 3.806 | 10.5 | 3.075 | 7.419 | 2.521 | 8.429 |
6 | 3.763 | 5.148 | 3.123 | 3.227 | 3.803 | 10.347 | 3.213 | 7.519 | 2.483 | 8.686 |