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complexes, each containing one substitutional C (Cs) and two interstitial H atoms which are located at a bond-centered (bc) and an antibonding (ab) site, respectively. The two defects are trigonal: Cs-Hbc ··· Si-Hab and Hab-Cs ··· Hbc-Si. Fourier-transform infrared (FTIR) absorption spectra of these two defects should show two Cs-H and two Si-H stretch modes, but the Hab-Cs mode was absent in earlier studies. The missing line has now been observed by FTIR in especially C rich Si material. The line is unexpectedly broad, suggesting a very short vibrational lifetime. Partial D substitutions result in the formation of a Hab-Cs ··· Dbc-Si center. In this defect, the Hab-Cs line shifts by only 0. 3c m −1 but becomes very sharp, suggesting a long lifetime. The IR line widths show that the vibrational lifetime of the Hab-Cs mode in Hab-Cs ··· Dbc-Si is about 16 times longer than that of the same Hab-Cs mode in Hab-Cs ··· Hbc-Si. This paper contains experimental data and first-principles calculations which explain this isotope effect.

physical review. b, condensed matter and materials physics

Huge isotope effect on the vibrational lifetimes of an H<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:msubsup><mml:mrow /><mml:mn>2</mml:mn><mml:mo>*</mml:mo></mml:msubsup></mml:math>(C) defect in Si

Huge isotope effect on the vibrational lifetimes of an H2*(C) defect in Si