ICAMS / Interdisciplinary Centre for Advanced Materials Simulation


Influence of dislocation strain fields on the diffusion of interstitial iron impurities in silicon

B. Ziebarth, M. Mrovec, C. Elsässer, P. Gumbsch.

Physical Review B, 92, 115309, (2015)

The efficiency of silicon (Si)-based solar cells is strongly affected by crystal defects and impurities. Metallic impurities, in particular interstitial iron (Fe) atoms, cause large electric losses because they act as recombination centers for photogenerated charge carriers. Here, we present a systematic first-principles density functional theory (DFT) study focusing on the influence of hydrostatic, uniaxial, and shear strains on the thermodynamic stability and the diffusivity of Fe impurities in crystalline Si. Our calculations show that the formation energy of neutral Fe interstitials in tetrahedral interstitial sites is almost unaffected by uniform deformations of the Si crystal up to strains of 5%. In contrast, the migration barrier varies significantly with strain, especially for hydrostatic deformation. In order to determine effective diffusion coefficients for different strain states, a kinetic Monte Carlo (kMC) model was set up based on the activation energy barriers and frequency factors obtained from the DFT simulations. By using the strain dependence of the migration barrier, we examined the migration of Fe interstitials in the vicinity of perfect 1/2 < 110 > screw and 60 degrees mixed dislocations, and 1/6 < 112 > 90 degrees and 30 degrees partial dislocations. While the strain field of the perfect screw dislocation always enhances the local Fe diffusion, the existence of tensile and compressive regions around the 60 degrees mixed dislocation results in a strong anisotropic diffusion profile with significantly faster and slower diffusivities on its tensile and compressive sides. The influences of the partial dislocations are qualitatively similar to that of the 60 degrees mixed dislocation.

DOI: 10.1103/PhysRevB.92.115309
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