Ab Initio Studies of Local Vibrations of Small Self-Interstitials Aggregates in Silicon
We report on the energetics, electrical and optical activity of small self-interstitial (I3 and I4) clusters in Si, found from ab-initio density-functional modeling studies. I4 possesses nine local vibrational modes above the Raman edge, which account for up to three dipole-allowed vibronic transitions observed in recent experiments associated with the X-photoluminescent line. Another prominent photoluminescent line (known as the W-line) that shows a trigonal stress-induced splitting pattern, has been previously assigned to I3. Our analysis of the LVMs of a metastable form of I3 support this assignment.
B. Pichaud, A. Claverie, D. Alquier, H. Richter and M. Kittler
A. Carvalho et al., "Ab Initio Studies of Local Vibrations of Small Self-Interstitials Aggregates in Silicon", Solid State Phenomena, Vols. 108-109, pp. 175-180, 2005