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Using first-principles band structure calculations, we investigate the crystal-field and spin-orbit splittings at the valence-band edge of ZnO and their dependence on the strain. Different from other conventional semiconductors, the variation of the valence-band splitting of ZnO shows a strong nonlinear dependence on the strain and the slope of the crystal-field splitting as a function of strain can even change sign. Our analysis shows that this unusual behavior in ZnO is due to the strong coupling between Zn 3d states and oxygen 2p states. A mapping of the valence-band ordering in ZnO under different strain levels is provided that will be useful in designing ZnO-based optoelectronic devices. © 2012 American Physical Society.

Unusual nonlinear strain dependence of valence-band splitting in ZnO