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Trans Tech Publications, Defect and Diffusion Forum, (221-223), p. 1-10, 2003

DOI: 10.4028/www.scientific.net/ddf.221-223.1

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Stable hydrogen pair trapped at carbon impurities in silicon

This paper is available in a repository.
This paper is available in a repository.

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Data provided by SHERPA/RoMEO

Abstract

Local mode spectroscopy and ab initio modeling are used to investigate two trigonal defects found in carbon rich Si into which H had been in-diffused. Isotopic shifts with D and 13C are reported along with the effect of uniaxial stress. Ab-initio modeling studies suggest that the two defects are two forms of the CH2* complex where one of the two hydrogen atoms lies at an anti-bonding site attached to C or Si respectively. The two structures are nearly degenerate and possesess vibrational modes in good agreement with those observed experimentally. The defects are energetically favorable in comparison with separated Cs and H2 in Si and may represent aggregation sites for hydrogen.