Abstract
We perform first-principles calculations founded on the hybrid density functional theory to investigate the electronic structure properties of c-ZrO2 and c-HfO2. The results indicate that PBE0 is better than HSE03/06 to improve the theoretical values of the band gaps. The similarities and differences between c-ZrO2 and c-HfO2 are described at PBE0 level, and the small differences between these two oxides may be caused by the difference in electronegativity. Then, a systematic study on the electronic structure properties of c-ZrO2 surfaces is performed at PBE level. The results illustrate that (1 1 0) and (1 1 1)-O are the most stable surfaces, and both of them are insulating without any surface state in the energy gap. These are similar with the electronic properties of c-HfO 2 surfaces. The optical band gaps for the surfaces of c-ZrO 2, apart from (1 1 1)-O and (1 1 1)-OO surfaces, are considerably reduced in comparison to the c-ZrO2 bulk. In addition, we also find that the optical band gaps for the surfaces of c-ZrO2 are all indirect expect (1 1 0) surface.
Original language | English |
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Pages (from-to) | 7-13 |
Number of pages | 7 |
Journal | Physica B: Condensed Matter |
Volume | 434 |
Issue number | 1 |
DOIs | |
State | Published - 2014 |
Keywords
- Electronic structure
- First principles calculations
- High-k dielectrics
- Surfaces
- ZrO HfO