{ital Ab Initio} Pseudopotential calculations of dopant diffusion in Si [electronic resource].

Published:: Washington, D.C. : United States. Dept. of Energy, 1997.
Oak Ridge, Tenn. : Distributed by the Office of Scientific and Technical Information, U.S. Dept. of Energy.
Physical Description:: 15 pages : digital, PDF file
Additional Creators:: Lawrence Livermore National Laboratory, United States. Department of Energy, and United States. Department of Energy. Office of Scientific and Technical Information

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Summary:

The ab initio pseudopotential method is used to study transient-enhanced-diffusion (TED) related processes. The electronic degrees of freedom are included explicitly, together with the fully self-consistent treatment of the electron charge density. A large supercell and a fine k-point mesh are used to ensure numerical convergence. Such method has been demonstrated to give quantitative description of defect energetic. We will show that boron diffusion is significantly enhanced in the presence of the Si interstitial due to the substantial lowering of the migrational barrier through a kick-out mechanism. The resulting mobile boron can also be trapped by another substitutional boron, forming an immobile and elect rically inactive two-boron pair. Similarly, carbon diffusion is also enhanced significantly due to the pairing with Si interstitial. However, carbon binds to Si interstitial much more strongly than boron does, taking away most Si interstitial from boron at sufficiently large carbon concentration, which causes the suppression of the boron TED. We will also show that Fermi level effect plays an important role in both Si interstitial and boron diffusion.

Report Numbers:

E 1.99:ucrl-jc--127314
E 1.99: conf-970302--
conf-970302--
ucrl-jc--127314

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Note:

Published through SciTech Connect.
04/28/1997.
"ucrl-jc--127314"
" conf-970302--"
"DE98058894"
"DP0301010"
Spring meeting of the Materials Research Society, San Francisco, CA (United States), 31 Mar - 4 Apr 1997.
Zhu, J., LLNL.

Funding Information:

W-7405-ENG-48

View MARC record | catkey: 14450872