Anharmonicity of the C–H stretch mode in SiC: Unambiguous identification of hydrogen–silicon vacancy defect

Gali, A.; Aradi, B.; Heringer, D.; Choyke, W. J.; Devaty, R. P.; Bai, S.
January 2002
Applied Physics Letters;1/14/2002, Vol. 80 Issue 2, p237
Academic Journal
Using first principles calculations, the vibronic properties of hydrogen in a silicon vacancy (V[sub Si]+H) are investigated in 3C–SiC. The calculations show that the neutral V[sub Si]+H complex, which can bind an exciton, is stable only in lightly p-type SiC. This result is consistent with the experimental findings. The calculations are able to account well for the observed anharmonicity of the C–H stretch vibrations, up to the third harmonic, and for the isotope effects. © 2002 American Institute of Physics.


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