Electronic Structure and Phase Stability of MgO, ZnO, CdO, and Related Ternary Alloys

Journal Article · Tue Jan 01 04:00:00 EST 2008 · Physical Review. B, Condensed Matter and Materials Physics

DOI:https://doi.org/10.1103/PhysRevB.77.245209· OSTI ID:939547

Zhu, Y Z; Chen, G D; Ye, H; Walsh, A; Moon, C Y; Wei, S H

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.

• Research Organization: National Renewable Energy Laboratory (NREL), Golden, CO.
• Sponsoring Organization: USDOE
• DOE Contract Number: AC36-99GO10337
• OSTI ID: 939547
• Journal Information: Physical Review. B, Condensed Matter and Materials Physics, Journal Name: Physical Review. B, Condensed Matter and Materials Physics Journal Issue: 24, 2008 Vol. 77; ISSN 1098-0121
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
71 CLASSICAL AND QUANTUM MECHANICS
GENERAL PHYSICS
ALIGNMENT
ALLOYS
CRYSTAL STRUCTURE
DEFORMATION
ELECTRONIC STRUCTURE
Materials Science and Semiconductors
OXIDES
PHASE STABILITY
VALENCE