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We present theoretical investigations of a k-restore process for damagedpourous ultra-low-k (ULK) materials. The process is based on plasma enhancedfragmented silylation precursors to replace k-value damaging, polar Si-OH andSi-H bonds by k-value lowering Si-CH$_{3}$ bonds. We employ density functionaltheory (DFT) to determine the favored fragments of silylation precursors andshow the successful repair of damaged bonds on our model system. This modelsystem consists of a small set of ULK-fragments which represent various damagedstates of ULK materials. Our approach provides a fast scanning method for awide variety of possible repair reactions. Further, we show that oxygencontaining fragments are required to repair Si-H bonds and fragments withdangling Si-bonds are most effective to repair polar Si-OH bonds.

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