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

Abstract

The transition energies and formation energies of N, C, F, Cl, and S as substitutional dopants in Ag3PO4 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 Ag3PO4. 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 Ag3PO4.