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Phys Chem Chem Phys. 2013 Feb 28;15(8):2932-6. doi: 10.1039/c2cp44130f.

Tailoring the band gap of ZnO/MgZnO coaxial nanowires by the size and the component of Mg.

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Department of Physics, University of Science and Technology of China, Hefei, Anhui 230026, P.R. China.


Based on first principles calculations, we investigate the changes of the band gaps of wurtzite ZnO/Mg(x)Zn(1-x)O coaxial nanowires by varying the size and Mg components. Our findings show that the band gaps of the concerned nanowires are tunable in different ways: the size of the shell (or the core) dominantly induces a band offset of the conduction band minimum, while the Mg concentration in the shell mainly causes a band offset of the valence band maximum. Statistic analysis reveals that such size- and Mg-component dependent band gaps are tightly correlated with enhanced hybridization between Zn and O induced by the Mg atoms in the shell.

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