title: Lead monoxide α-PbO: electronic properties and point defect formation.
abstract: The electronic properties of polycrystalline lead oxide consisting of a network of single-crystalline α-PbO platelets and the formation of native point defects in the α-PbO crystal lattice are studied using first-principles calculations. The results suggest that the polycrystalline nature of α-PbO causes the formation of lattice defects (i.e., oxygen and lead vacancies) in such a high concentration that defect related conductivity becomes the dominant mechanism of charge transport. The neutral O vacancy forms a defect state at 1.03 eV above the valence band which can act as a deep trap for electrons, while the Pb vacancy forms a shallow trap for holes located just 0.1 eV above the valence band. The ionization of O vacancies can account for the  experimentally found dark current decay in ITO/PbO/Au structures.
authors: Thunder Bay Regional Research Institute, 290 Munro Street, Thunder Bay, ON, P7B 5E1, Canada. berashej@tbh.net
authors: J
authors: J
authors: Berashevich
authors: O
authors: O
authors: Semeniuk
authors: O
authors: O
authors: Rubel
authors: J A
authors: JA
authors: Rowlands
authors: A
authors: A
authors: Reznik
mesh_terms: D003198:Computer Simulation; D004553:Electric Conductivity; D004579:Electron Transport; D007854:Lead / Q000737:chemistry*; D008956:Models, Chemical; D008958:Models, Molecular; D010087:Oxides / Q000737:chemistry*
chemical_list: D010087:Oxides; D007854:Lead; C047365:lead oxide