Nitrogen Engineering in the Ultrathin SiO2 Interface Layer of High- ${k}$ CMOS Devices: A First-Principles Investigation of Fluorine, Oxygen, and Boron Defect Migration

The further development of future semiconductor devices necessitates methods for characterization on an atomic scale. This
ab initio
investigation reveals consequences of nitrogen treatment of the state-of-the-art high-
$k$
gate-stacks. The model allows a profound characterization of the SiO
₂
interface layer for different impurity concentrations. The presented results explain recent experimental observations qualitatively as well as quantitatively. Beyond that, a fundamental understanding is given, which can be used as an essential instrument for future reliability engineering.