Theoretical investigation of an in situ k-restore process for damaged ultra-low-k materials based on plasma enhanced fragmentation

We present theoretical investigations of a k-restore process for damaged pourous ultra-low-k (ULK) materials. The process is based on plasma enhanced fragmented silylation precursors to replace k-value damaging, polar Si-OH and Si-H bonds by k-value lowering Si-CH$_{3}$ bonds. We employ density functional theory (DFT) to determine the favored fragments of silylation precursors and show the successful repair of damaged bonds on our model system. This model system consists of a small set of ULK-fragments which represent various damaged states of ULK materials. Our approach provides a fast scanning method for a wide variety of possible repair reactions. Further, we show that oxygen containing fragments are required to repair Si-H bonds and fragments with dangling Si-bonds are most effective to repair polar Si-OH bonds.