Point defects diagrams for pure and doped copper oxide Cu2±δO in the temperature range of 873–1473 K

Point defects diagrams for the Cu2±δO, both pure and doped with M2+ metal ions with all the types of defects in the cation sublattice considered are presented in this work. The calculations of the diagrams were performed by a novel method. The calculations were based on the data from the results of the studies of the deviation from stoichiometry and the electrical conductivity in the temperature range of 873–1473 K. The values of ΔGo of the formation of Frenkel-type defects, of copper vacancies, and of interstitial copper atoms were determined and their temperature dependence. It was shown that character of the dependence of the sum of concentrations of electronic defects ([h•]+b[e  ′]) on pO2pO2 is fully consistent with its dependence of the electrical conductivity. Their mobility (μe/μh=b), vary from 1300 to 30. The dope M2+ increases the concentration of electrons and shifts the minimum of electrical conductivity toward higher oxygen pressures.

Graphical abstractThis work presents point defects diagrams for the Cu2±δO, with all the types of defects in the cation sublattice considered.Figure optionsDownload full-size imageDownload as PowerPoint slideHighlights► The point defects diagrams. Copper oxide Cu2±δO, for pure and M2+ doped. ► The values of ΔGoΔGo of the formation of Frenkel-type defects were determined. ► The values of ΔGoΔGo of the formation QUOTE QUOTE of singly-ionized copper vacancies were determined. ► The values of ΔGoΔGo of the formation of electroneutral copper vacancies were determined. ► The values of ΔGoΔGo of the formation and of interstitial copper atoms were determined.