Pressure-dependent structural, electronic and optical properties of ZnO with native defect: A first-principles study

Abstract

Defects are usually unavoidable in lattices and have great impacts on the electronic structures, which can also be adjusted by pressure. Here, we report a systemic first-principles investigation on the pressure-dependent electronic and optical properties of wurtzite ZnO containing O vacancy or Zn interstitial. The pressure is loaded in the range of 0–12 GPa. The calculated result shows that the top valence bandwidth of ZnO materials varies with the pressure loaded. In particular, the top valence bandwidth of ZnO with O vacancy under about 5 GPa gets an extreme value. Meanwhile, it is also found that there are different energy shifts in the optical spectrums with the increase of pressure. The influence of increasing pressure on the optical properties of ZnO containing Zn interstitial is found to be notable, especially in the energy range of 3.0–4.7 eV. So the electronic and optical properties of ZnO with native defect may be tuned through changing the pressure. Our research results may provide important references to the choice and production of ZnO-based ultraviolet photoelectric materials.