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First-principles study of phosphorus diffusion in silicon: Interstitial- and vacancy-mediated diffusion mechanisms

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4 Author(s)
Liu, Xiang-Yang ; Computational Nanoscience Group, Motorola, Inc., Los Alamos, New Mexico 87544 ; Windl, Wolfgang ; Beardmore, Keith M. ; Masquelier, Michael P.

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A vacancy-mediated diffusion mechanism has been assumed in traditional models of P diffusion in Si. However, recent experiments have suggested that for intrinsic P diffusion in Si, the interstitial-assisted diffusion mechanism dominates. Here, we describe first-principles calculations of P diffusion in Si performed to study interstitial- and vacancy-mediated diffusion mechanisms. Special care is taken with regard to structural minimization, charge state effects and corrections. We calculated the defect formation energies and migration barriers for the various competing P–interstitial diffusion mechanisms, as well as P–vacancy diffusion energetics in different charge states. For P–interstitial diffusion, we find overall diffusion activation energies of 3.1–3.5 eV for neutral and +1 charge states, in close agreement with experiments at intrinsic conditions. For P–vacancy diffusion, our calculation is in agreement with previous calculations in the neutral case, but suggests that only P+V= plays a role in the heavily doped n region while the interstitial mechanisms may dominate in near-intrinsic regions. © 2003 American Institute of Physics.

Published in:

Applied Physics Letters  (Volume:82 ,  Issue: 12 )

Date of Publication:

Mar 2003

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