The determination of band alignments and defect levels is demonstrated for the technologically relevant Si-SiO2-HfO2 gate stack. The proposed scheme, which combines first-principles molecular dynamics for model generation and hybrid density functionals for ...
We compare defect energy levels of point defects in alpha-quartz using density functionals of different accuracy: a standard generalized-gradient-approximation functional and a hybrid functional. The latter is known to improve the description of band gaps ...
We propose a method within density functional theory for aligning defect energy levels at interfaces without relying on experimental data. We apply our scheme to the alignment of charge transition levels of the interstitial hydrogen and the hydrogen bridge ...
We discuss the ab initio modeling of several processes occurring during silicon oxidation with a particular emphasis on the charge state of the diffusing oxygen molecule. For values of the electron chemical potential falling in the range of the silicon ban ...
