Stable hydrogen pair trapped at carbon impurities in silicon

• 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 C-13 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 possess vibrational modes in good agreement with those observed experimentally. The defects are energetically favorable in comparison with separated C-s and H-2 in Si and may represent aggregation sites for hydrogen.

Ämnesord

NATURVETENSKAP  -- Fysik -- Den kondenserade materiens fysik (hsv//swe)

NATURAL SCIENCES  -- Physical Sciences -- Condensed Matter Physics (hsv//eng)

NATURVETENSKAP  -- Matematik -- Beräkningsmatematik (hsv//swe)

NATURAL SCIENCES  -- Mathematics -- Computational Mathematics (hsv//eng)

Nyckelord

impurity complexes

hydrogen

absorption bands

carbon

silicon

Scientific Computing

Publikations- och innehållstyp

art (ämneskategori)

ref (ämneskategori)