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The transition energies and formation energies of N, C, F, Cl, and S as substitutional dopants in Ag 3 PO 4  are studied using first-principles calculations based on the hybrid Hartree-Fock density functional, which correctly reproduces the band gap and thus provides the accurate defect states. Our results show that N O  and C O  act as deep acceptors, F O , Cl O , and S P  act as shallow donors. NO and CO have high formation energies under O-poor condition therefore they are not suitable for  p -type doping Ag 3 PO 4 . Though F O , Cl O , and S P  have shallow transition energies, they have high formation energies, thus F O , Cl O , and S P  may be compensated by the intrinsic defects (such as Ag vacancy) and they are not possible lead to  n -type conductivity in Ag 3 PO 4 .

The electronic properties of impurities (N, C, F, Cl and S) in Ag3PO4: A hybrid functional method study