title: Tailoring the band gap of ZnO/MgZnO coaxial nanowires by the size and the component of Mg.
abstract: 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.
authors: Department of Physics, University of Science and Technology of China, Hefei, Anhui 230026, P.R. China.
authors: Y G
authors: YG
authors: Zhang
authors: H Y
authors: HY
authors: He
authors: B C
authors: BC
authors: Pan