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Table 2 The WF and formation energy of the 4 × 4 graphene doped with the atoms of Al, B, P, N and Si, respectively

From: Design and adjustment of the graphene work function via size, modification, defects, and doping: a first-principle theory study

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