First-principles calculation of interaction between interstitial O and As dopant in heavily As-doped Si

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Publication Type Journal Article
School or College College of Engineering
Department Materials Science & Engineering
Creator Liu, Feng
Other Author Lu, Guang-Hong; Wang, Q.
Title First-principles calculation of interaction between interstitial O and As dopant in heavily As-doped Si
Date 2007
Description We investigate the interaction between interstitial oxygen (Oi) and As dopant in heavily As-doped Si using first-principles total-energy calculations. The interaction between Oi and As (substitutional) is found to be short ranged. The most stable configuration is with As and Oi as second nearest neighbors, forming -Si-O-Si-As- type complexes, with a binding energy of 0.14-0.21 eV. These complexes can trap Oi in their vicinity and thus reduce the Oi mobility. But the magnitude of trapping energy by such complexes is about fives times smaller than the value estimated from the experimentally observed retardation of Oi diffusion in heavily As-doped Si. We suggest that structural complexes involving other defects may resolve this discrepancy.
Type Text
Publisher American Institute of Physics (AIP)
Journal Title Journal of Applied Physics
Volume 101
Issue 2
First Page 26104
DOI 10.1063/1.2423231
citatation_issn 218979
Subject First-principles calculation; Interstitial oxygen; As dopant; As-doped Si; Oxygen diffusion; Oi
Subject LCSH Semiconductor doping; Silicon; Arsenic
Language eng
Bibliographic Citation Lu, G. H., Wang, Q., & Liu. F. (2007). First-principles calculation of interaction between interstitial O and As dopant in heavily As-doped Si. Journal of Applied Physics, 101(2), 0261040.
Rights Management (c)American Institute of Physics. The following article appeared in Lu, G. H., Wang, Q., & Liu. F., Journal of Applied Physics, 101(2), 2007 and may be found at http://dx.doi.org/10.1063/1.2423231
Format Medium application/pdf
Format Extent 257,946 bytes
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Reference URL https://collections.lib.utah.edu/ark:/87278/s6w09qmr