Abstract
We report first-principles calculations in terms of which we describe the role of hydrogen in passivating or activating oxygen complexes in Si. In particular we find that attaching H to a pre-existing oxygen cluster can change the electric activity of the cluster. Furthermore, the addition of a hydrogen atom in the core structure of thermal donors can account for the NL10 electron-paramagnetic-resonance signal. The interaction of H with the thermal-donor-like defects at the Si–SiO2 is also discussed.
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