Quantum Chemistry Treatment of Silicon-Hydrogen Bond Rupture by Nonequilibrium Carriers in Semiconductor Devices

Silicon-hydrogen bonds play a crucial role in modern microelectronics, especially regarding reliability. At the semiconductor-oxide interface these bonds are broken via interaction with energetic charge carriers, which spoils a MOSFET's performance, for example. This study develops a consistent physical picture of that phenomenon through a bottom-up approach based on quantum mechanical formulations, and also unravels the disparity of that effect in $n\ensuremath{-}$ and $p\ensuremath{-}$MOSFETs. The model is free of empirical parameters and can easily be extended to emerging material combinations.