Predicting Arai tetra-interstitial formation with dopant atoms in Si device processing

This paper presents an investigation of the inclusive behavior of B/P/As atoms within Arai tetra-interstitial ( I 4 ), a self-interstitial aggregate, inside implanted Si wafers during device processing using ab initio calculations. The results reveal the relative stabilities of B/P/As atoms in Arai tetra-interstitials and demonstrate that the gap levels of the Arai tetra-interstitials drastically change upon replacing Si atoms with these dopant atoms, particularly in the case of B. These levels significantly affect the p – n junction leakage currents of imaging devices.