Catalytic role of boron atoms in self-interstitial clustering in Si

Hwang, Gyeong S.; Goddard, William A.
August 2003
Applied Physics Letters;8/4/2003, Vol. 83 Issue 5, p1047
Academic Journal
Using density functional theory (DFT) calculations and kinetic simulations, we have investigated the influence of boron atoms on self-interstitial clustering in Si. From DFT calculations of neutral interstitial clusters with a single B atom (B[SUBs]I[SUBn], n ⩽ 4), we find that the binding of B (B[SUBs]I[SUBn] → I[SUBn-1] + B[SUBs]I) becomes substantially weaker than that of an interstitial)(B[SUBs]I[SUBn] → B[SUBs]I[SUBn-1] + I) when n ⩽ 4. This implies boron can be liberated while leaving an interstitial cluster behind. Our kinetic simulations including the boron liberation explain well experimental observations reported by J. L. Benton et al., J. Appl. Phys. 82, 120 (1997).


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