I6nterstitial carbon-oxygen center and hydrogen related shallow thermal donors in Si

The interstitial carbon-oxygen defect is a prominent defect formed in e-irradiated Cz-Si containing carbon. Previous stress alignment investigations have shown that the oxygen atom weakly perturb the carbon interstitial but the lack of a high-frequency oxygen mode has been taken to imply that the oxygen atom is severely affected and becomes overcoordinated. Local vibrational mode spectroscopy and ab initio modeling are used to investigate the defect. We find new modes whose oxygen isotopic shifts give further evidence for oxygen overcoordination. Moreover, we find that the calculated stress-energy tensor and energy levels are in good agreement with experimental values. The complexes formed by adding both single $\left({\mathrm{C}}_i{\mathrm{O}}_i\mathrm{H}\right)$ and a pair of H atoms $\left({\mathrm{C}}_i{\mathrm{O}}_i{\mathrm{H}}_2\right),$ as well as the addition of a second oxygen atom, are considered theoretically. It is shown that the first is bistable with a shallow donor and deep acceptor level, while the second is passive. The properties of ${\mathrm{C}}_i{\mathrm{O}}_i\mathrm{H}$ and ${\mathrm{C}}_i{\mathrm{O}}_{2i}\mathrm{H}$ are strikingly similar to the first two members of a family of shallow thermal donors that contain hydrogen.