Lead monoxide α-PbO: electronic properties and point defect formation

J Phys Condens Matter. 2013 Feb 20;25(7):075803. doi: 10.1088/0953-8984/25/7/075803. Epub 2013 Jan 22.

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.

Publication types

  • Research Support, Non-U.S. Gov't

MeSH terms

  • Computer Simulation
  • Electric Conductivity
  • Electron Transport
  • Lead / chemistry*
  • Models, Chemical*
  • Models, Molecular*
  • Oxides / chemistry*

Substances

  • Oxides
  • Lead
  • lead oxide