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


Reference:

Zhu, Y. Z., Chen, G. D., Ye, H. G., Walsh, A., Moon, C. Y. and Wei, S. H., 2008. Electronic structure and phase stability of MgO, ZnO, CdO, and related ternary alloys. Physical Review B, 77 (24), 245209.

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http://dx.doi.org/10.1103/PhysRevB.77.245209

Abstract

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.

Details

Item Type Articles
CreatorsZhu, Y. Z., Chen, G. D., Ye, H. G., Walsh, A., Moon, C. Y. and Wei, S. H.
DOI10.1103/PhysRevB.77.245209
Uncontrolled Keywordscrystals, chemical trends, 1st-principles, band, offsets, special points, special quasirandom structures, semiconductors, ii-vi, mgxzn1-xo, gap
DepartmentsFaculty of Science > Chemistry
RefereedYes
StatusPublished
ID Code24014

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