The electronic properties of impurities (N, C, F, Cl, and S) in Ag(3)PO(4): A hybrid functional method study

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).