Possible approach to fabricate p-type ZnO through the Be-N codoping method: First-principles calculations

► We investigate the possible complexes in Be-N codoped ZnO by first principle calculation. ► The Be-N codoping method can be used in fabrication of p-type ZnO. ► The source of p-type conductivity is Bei-3NO, not 4BeZn-NO. ► The transition energy of Bei-3NO is very low due to the impurity band caused by the Bei-2NO passive complex.