A method within density functional theory was proposed for aligning defect energy levels at interfaces without relying on experimental data. The scheme was applied to the alignment of charge transition levels of the interstitial H and the H bridge defect (–Si–H–Si–) at the Si–SiO2 interface. It was found that the +/- charge transition level of the interstitial H was located in the upper part of the Si band gap. The defect level alignment obtained in this scheme supported the suggestion that the H bridge defect could play an important role in stress-induced leakage current generation, as proposed previously.

Alignment of Hydrogen-Related Defect Levels at the Si–SiO2 Interface. A.Alkauskas, A.Pasquarello: Physica B, 2007, 401-402, 546-9