First-principles study of nitrogen doping and oxygen vacancy in cubic PbTiO3

Abstract

The structural and electrical properties of the intrinsic PbTiO3, N-doped PbTiO3 and N-VO co-doping PbTiO3 have been studied by using the first-principles calculations based on the hybrid Hartree–Fock density functionals. In addition, Hall effect measurement experiment is performed, both the experimental and theoretical results are compared. In N-doped PbTiO3 system, the N impurity states occur at the top of valance band, and Fermi energy level intersects with valance bands. The band gap becomes narrowed, the N-doped PbTiO3 shows a typical p-type semiconductor characteristic. When oxygen vacancy and N impurity coexist in PbTiO3, the conduction bands move downward and the acceptors are found to be fully compensated.