The interstitial carbon impurity (CI) vibrational modes in monocrystalline Si-rich SiGe
were investigated by Fourier Transform Infra Red spectroscopy and density functional modelling.
The two absorption bands of CI are found to be close to those in silicon, but show shifts in opposite
directions with increasing Ge content. The transversal mode band at 932 cm-1 shifts slightly to the
high frequency side, while the longitudinal mode at 922 cm-1 suffers a pronounced red-shift. Each
Ci-related band is found to consist of two components. An annealing of CI in Si1-xGex occures in
two stage. During the first stage (210-250 K) the main components of bands anneals and revealed
components grow in intensity. At T>250 K all components disappear. Two component structure of
bands is suppose most likely correspond to different combinations of Si and Ge atoms in the
neighbourhood of the carbon atom. The interstitial carbon defect was modelled by a supercell
density-functional pseudopotential method (AIMPRO) for alloys with 4.69% Ge concentration.
From energetics, it has been found that each Ge-C bond costs at least 0.4 eV in excess of a Si-C
bond. However, structures where Ge atoms are second neighbors to the C atom are marginally
bound, and may explain the two-component band structure in the absorption measurements. The
vibrational mode frequencies taken from several randomly generated SiGe cells produce the
observed opposite shifts for the transverse and longitudinal modes.