期刊
APPLIED PHYSICS LETTERS
卷 101, 期 4, 页码 -出版社
AMER INST PHYSICS
DOI: 10.1063/1.4738990
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资金
- Department of Science and Technology (DST), India
From first-principles calculations, we show that Mg energetically prefers to substitute Zn atoms rather than occupying interstitial octahedral or tetrahedral sites in ZnO structure. The Mg substitutions significantly reduce the formation energies of Zn/O vacancy and Zn interstitial defects, which consequently promotes the n-type conductivity and photoluminescence in ZnO. The defects form complexes with moderate binding energies, as supported by the shorter Mg-O bonds relative to Zn-O bonds. In agreement with available experimental data, Mg substitutions result in contraction along c-axis and extension along a-axis in wurtzite ZnO. (C) 2012 American Institute of Physics. [http://dx.doi.org/10.1063/1.4738990]
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