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Stress effects on impurity solubility in crystalline materials: A general model and density-functional calculations for dopants in silicon

Lookup NU author(s): Dr Chihak Ahn, Dr Nick Bennett, Professor Nick Cowern


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We present a general theory of stress effects on the solid solubility of impurities in crystalline materials, including the effects of ionization and the Fermi level in semiconductors. Critical errors and limitations in previously proposed theory are discussed, and a rigorous accurate treatment incorporating charge-carrier induced lattice strain and correct statistics is presented. Considering all contributing effects, we find that the strain compensation energy is the primary contribution to solubility enhancement in essentially all material systems of interest. An exception is the case of low-solubility charged impurities in semiconductors, where a Fermi-level contribution is also found. We present explicit calculations for a range of dopant impurities in Si, utilizing this system as a model example and vehicle for comparison with experiment. Our results agree closely with experimental solubilities for dopants with widely different ionic sizes.

Publication metadata

Author(s): Ahn C, Bennett N, Dunham ST, Cowern NEB

Publication type: Article

Publication status: Published

Journal: Physical Review B

Year: 2009

Volume: 79

Issue: 7

ISSN (print): 1098-0121

ISSN (electronic): 1550-235X

Publisher: American Physical Society


DOI: 10.1103/PhysRevB.79.073201

Notes: Article no. 073201 4 pages


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Funder referenceFunder name
Semiconductor Research Corporation (SRC)
027152FP6 European projects, ATOMICS