Hwang, Gyeong S. and Goddard, William A., III (2003) Catalytic role of boron atoms in self-interstitial clustering in Si. Applied Physics Letters, 83 (5). pp. 1047-1049. ISSN 0003-6951. doi:10.1063/1.1596729. https://resolver.caltech.edu/CaltechAUTHORS:HWAapl03a
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Abstract
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 (BsIn, n<=4), we find that the binding of B (BsIn-->In–1 + BsI) becomes substantially weaker than that of an interstitial (BsIn-->BsIn–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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| Additional Information: | ©2003 American Institute of Physics. (Received 13 September 2002; accepted 30 May 2003) The authors thank the Seiko-Epson Corporation for providing financial support and the authors thank Masamitsu Uehara and Yuzuru Sato of Seiko-Epson for many helpful discussions. G.S.H. also thanks the Welch Foundation for their partial financial support. The facilities of the MSC used in this work are supported by grants from DOE–ASCI, ARO/DURIP, ONR/DURIP, ARO/MURI, ONR/MURI, IBM, NIH, NSF, ChevronTexaco, Beckman Institute, General Motors, and Asahi Kasei. | ||||||
| Subject Keywords: | silicon; boron; elemental semiconductors; interstitials; density functional theory; pseudopotential methods; semiconductor doping | ||||||
| Issue or Number: | 5 | ||||||
| DOI: | 10.1063/1.1596729 | ||||||
| Record Number: | CaltechAUTHORS:HWAapl03a | ||||||
| Persistent URL: | https://resolver.caltech.edu/CaltechAUTHORS:HWAapl03a | ||||||
| Usage Policy: | No commercial reproduction, distribution, display or performance rights in this work are provided. | ||||||
| ID Code: | 1866 | ||||||
| Collection: | CaltechAUTHORS | ||||||
| Deposited By: | Archive Administrator | ||||||
| Deposited On: | 21 Feb 2006 | ||||||
| Last Modified: | 08 Nov 2021 19:43 |
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