First-principles density-functional calculations are used to examine the interface structures for crystalline hafnia strained to fit epitaxially on Si(001). The valence band offset has been calculated for several model heterojunctions. The results are compared to experiments and previous calculations. Interface structure and Hf O2 band tails are found to be important for band offset formation.
|Original language||English (US)|
|Journal||Physical Review B - Condensed Matter and Materials Physics|
|State||Published - Jun 22 2007|
All Science Journal Classification (ASJC) codes
- Electronic, Optical and Magnetic Materials
- Condensed Matter Physics