Abstract
Density functional theory (DFT) with the Heyd-Scuseria-Ernzerhof hybrid functional was used to predict the structure, formation energy, stability and the charge state transition energy levels induced by carbon-oxygen related complexes as a result of hydrogen passivation in silicon. Our results show that, in the neutral charge state the hydrogen interstitial (Hi) interacts with Oi, Ci, CsOi, CiOi, and CsCi to form a stable OiHi, CiHi, CsOiHi, CiOiHi, and CsCiHi defect complexes. Predicted charge state transition levels showed reasonable agreement with the experiment. The charge state transition energy levels were found to shift to the conduction band as a result of hydrogen passivation.
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