An advanced description of oxide traps in MOS transistors and its relation to DFT

Recently, an advanced model for defects in the insulating regions of semiconductor devices has been suggested, which can explain the removable component of the negative bias temperature instability (NBTI) and recoverable random telegraph/flicker noise. We give a brief introduction to the atomic scale physics behind the model and show how model parameters can be extracted from density functional theory (DFT) calculations. The central link between DFT calculations and device simulation is the carrier energy dependent part of the capture cross section, the line shape function. Calculations of the line shape functions of model defect structures using a simple harmonic approximation are presented. The calculations show a considerable shift in the oscillator frequency upon charge state transitions for the defects investigated.