Unusual Nonlinear Strain Dependence of Valence-Band Splitting in ZnO

Yelong Wu, Guangde Chen, Su Huai Wei, Mowafak Al-Jassim, Yanfa Yan

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12 Scopus Citations


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 languageAmerican English
Article number155205
Number of pages5
JournalPhysical Review B - Condensed Matter and Materials Physics
Issue number15
StatePublished - 8 Oct 2012

NREL Publication Number

  • NREL/JA-5900-57319


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