Density Functional Theory (DFT) calculations demonstrate that holes can trap in crystalline and amorphous HfO2 and Al2O3 in both single- and bipolaron states. Polarons in the crystalline phase have small trapping energies of the order of 0.2 eV. In the amorphous phase, structural precursor sites cause deep hole trapping with trapping energies exceeding 1.2 eV making these states likely candidates for positive charging in oxide films.
ASJC Scopus subject areas
- Electronic, Optical and Magnetic Materials
- Atomic and Molecular Physics, and Optics
- Condensed Matter Physics
- Surfaces, Coatings and Films
- Electrical and Electronic Engineering