First-Principles Study of Electronic Properties in PbS(1̄00) with Vacancy Defect

Electronic properties of both Pb and S vacancy defects in PbS(00) have been studied using the first-principles density functional theory (DFT) calculations with the plane-wave pseudopotentials. It is found that the density of states (DOS) near the top of the valence band and the bottom of the conduction band is significantly modified by these defects. Our calculation indicates that in the case of S vacancy defects the Fermi energy shifts to the conduction band making it as an n-type PbS (donor). However, in the case of Pb vacancy, because of the appreciable change of the DOS, the system acts as a p-type PbS (accepter). In addition, the structural relaxation shows that the defect leads to outward relaxation of the nearest-neighbouring atoms and inward relaxation of the next-nearest neighbouring atoms.