First-principles study of phosphorus diffusion in silicon: Interstitial- and vacancy-mediated diffusion mechanisms
Applied Physics Letters, ISSN: 0003-6951, Vol: 82, Issue: 12, Page: 1839-1841
2003
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Article Description
The domination of interstitial-assisted diffusion mechanisms for intrinsic phosphorus (P) diffusion in silicon (Si) was investigated. In this regard, first-principles calculations of diffusion of P in Si and its comparison with vacancy-mediated diffusion mechanisms were analyzed. While taking care of the structural minimization, charge state defects and corrections, the overall diffusion activation energies of 3.1-3.5 eV for neutral and +1 charge states of P were obtained. The obtained P-interstitial diffusion results were in good agreement with near-intrinsic regions, whereas P-vacancy diffusion played a role in the heavily doped n region.
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