Local vibrational modes of two neighboring substitutional carbon atoms in silicon

• Infrared absorption measurements on n-type silicon doped with carbon and irradiated with electrons at room temperature have revealed new absorption lines at 527.4 and 748.7 cm-1, which originate from the same defect. The 748.7-cm-1 line is observed only when the sample is cooled in the dark and the spectrum is measured through a low-pass filter with cutoff frequency below 6000 cm-1. Light with frequency above 6000 cm-1 removes this line and generates the 527.4-cm-1 line. Comparison with spectra recorded on irradiated silicon doped with 13C shows that the two lines represent local vibrational modes of carbon. The annealing behavior of the 748.7-cm-1 line is identical to that of the EPR signal originating from the negative charge state of two adjacent substitutional carbon atoms (Cs-Cs)-. The 527.4- and 748.7-cm-1 lines are ascribed to the E modes of Cs-Cs in the neutral and negative charge states, respectively. The structure and local vibrational modes of (Cs-Cs)0 and (Cs-Cs)- have been calculated by ab initio local density functional theory. The calculated structures agree qualitatively with those obtained previously by Hartree-Fock methods, but the calculated Si-C and C-C bond lengths differ somewhat. The calculated local mode frequencies are in good agreement with those observed. The formation of Cs-Cs has also been investigated. It is suggested that the center is formed when a vacancy is trapped by the metastable substitutional carbon-interstitial carbon center, Cs-Ci.

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

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

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Scientific Computing

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