American Physical Society, Physical Review B (Condensed Matter), 1(62), p. 158-165
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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 13 C 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 (C s -C s ) - . The 527.4- and 748.7-cm -1 lines are ascribed to the E modes of C s -C s in the neutral and negative charge states, respectively. The structure and local vibrational modes of (C s -C s ) 0 and (C s -C s ) - 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 C s -C s 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, C s -C i .