Abstract
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.
Original language | American English |
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Article number | 155205 |
Number of pages | 5 |
Journal | Physical Review B - Condensed Matter and Materials Physics |
Volume | 86 |
Issue number | 15 |
DOIs | |
State | Published - 8 Oct 2012 |
NREL Publication Number
- NREL/JA-5900-57319