Electronic structure and phase stability of MgO, ZnO, CdO, and related ternary alloys

Y. Z. Zhu, G. D. Chen, Honggang Ye, Aron Walsh, C. Y. Moon, Su Huai Wei

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The electronic structure and phase stability of MgO, ZnO, CdO, and related alloys in the rocksalt (B1), zincblende (B3), and wurtzite (B4) crystal structures were examined within first-principles band structure theory; the thermodynamically stable phases are reproduced for each material. The band alignment and band-gap deformation potentials were analyzed, showing an increase in the valence band maximum from Mg to Zn to Cd. Ternary alloy formation was explored through application of the special quasirandom structure method. The B1 structure is stable over all (Mg,Cd)O compositions, as expected from the preferences of the binary oxides. The (Mg,Zn)O alloy undergoes a tetrahedral to octahedral transition above 34% Mg content, in agreement with experiment. For (Zn,Cd)O, a transition is predicted above 62% Cd content. These results imply that band-gap manipulation of ZnO from alloying with Mg (Cd) will be limited to 4.0 eV (1.6 eV), while preserving the tetrahedral coordination of the host.

Original languageEnglish
Article number245209
JournalPhysical Review B - Condensed Matter and Materials Physics
Issue number24
Publication statusPublished - 2008 Jun 20


All Science Journal Classification (ASJC) codes

  • Electronic, Optical and Magnetic Materials
  • Condensed Matter Physics

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