Hydrogen in silicon: Fundamental properties and consequences for devices

The interactions between hydrogen and silicon are investigated based on first-principles calculations. After a comprehensive overview of various configurations attention is focused on the energetics and dissociation of Si–H bonds. An examination of the dissociation mechanism of Si–H bonds suggests an explanation for the observed difference in stability between hydrogen and deuterium at dangling bonds. Connections between the phenomena at surfaces, interfaces, and in amorphous materials will be pointed out.