Monte Carlo study of vacancy-mediated impurity diffusion in silicon

Bunea, Marius M.; Dunham, Scott T.

doi:10.1103/physrevb.61.r2397

Cited by 24 publications

(11 citation statements)

References 18 publications

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“…͑4͒ the difference in the activation enthalpies is 0.4 -0.5 eV for selfdiffusion and As diffusion via vacancies in Si. 39,40 As the present results are in excellent accordance with the calculations, we suggest that the vacancy mediated As diffusion in SiGe also proceeds as As-vacancy pairs. The situation is less clear within the composition range 0рxр0.35.…”

Section: Discussionsupporting

confidence: 91%

Arsenic diffusion in relaxedSi1−xGex

2003

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The intrinsic As diffusion properties have been determined in relaxed Si 1Ϫx Ge x epilayers. The properties were studied as a function of composition x for the full range of materials with xϭ0, 0.20, 0.35, 0.50, 0.65, 0.8, and 1. The activation enthalpy E a was found to drop systematically from 3.8 eV (xϭ0) to 2.4 eV (xϭ1). Comparisons with other impurity atom-and self-diffusion results in Si, Ge, and SiGe show that both interstitials and vacancies contribute as diffusion vehicles in the composition range 0рxр0.35 and that vacancy mechanism dominates diffusion in the composition range 0.35Ͻxр1.

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Section: Discussionsupporting

confidence: 91%

Arsenic diffusion in relaxedSi1−xGex

2003

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“…This value for E b V is less than the 0.2 eV used by other authors, 16,17 but the energy barrier for the diffusion of a single vacancy should be calculated from a known low density system.…”

Section: A Kinetic Lattice Monte Carlomentioning

confidence: 69%

Vacancy clustering and diffusion in silicon: Kinetic lattice Monte Carlo simulations

Haley¹,

Beardmore²,

Grønbech‐Jensen³

2006

Phys. Rev. B

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Diffusion and clustering of lattice vacancies in silicon as a function of temperature, concentration, and interaction range are investigated by kinetic lattice Monte Carlo simulations. It is found that higher temperatures lead to larger clusters with shorter lifetimes on average, which grow by attracting free vacancies, while clusters at lower temperatures grow by the aggregation of smaller clusters. Long interaction ranges produce enhanced diffusivity and fewer clusters. Greater vacancy concentrations lead to more clusters, with fewer free vacancies, but the size of the clusters is largely independent of concentration. Vacancy diffusivity is shown to obey power law behavior over time, and the exponent of this law is shown to increase with concentration, at fixed temperature, and decrease with temperature, at a fixed concentration.

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“…The generalized gradient approximation (GGA) was used, along with a 4 3 Monkhorst-Pack 18 k-point sampling and a kinetic energy cutoff of 208 eV. All vacancies were charge neutral.…”

Section: B Ab Initio Calculationsmentioning

confidence: 99%

“…The arsenic-arsenic interactions were calculated using PEtot 19 , a norm conserving pseudopotential plane wave code, on a 64 atom supercell, using the local density approximation (LDA) and a 2 3 Monkhorst-Pack k-point sampling and a kinetic energy cutoff of 218 eV. In each case, the initial configuration of atoms was allowed to relax and the final energy was recorded for all possible separations of each defect pair.…”

Section: B Ab Initio Calculationsmentioning

confidence: 99%

Vacancy-assisted arsenic diffusion and time-dependent clustering effects in silicon

Haley

Grønbech‐Jensen

2005

Phys. Rev. B

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We present results of kinetic lattice Monte Carlo (KLMC) simulations of substitutional arsenic diffusion in silicon mediated by lattice vacancies. Large systems are considered, with 1000 dopant atoms and long range ab initio interactions, to the 18th nearest lattice neighbor, and the diffusivity of each defect species over time is calculated. The concentration of vacancies is greater than equilibrium concentrations in order to simulate conditions shortly after ion implantation. A previously unreported time dependence in the applicability of the pair diffusion model, even at low temperatures, is demonstrated. Additionally, long range interactions are shown to be of critical importance in KLMC simulations; when shorter interaction ranges are considered only clusters composed entirely of vacancies form. An increase in arsenic diffusivity for arsenic concentrations up to 10 19 cm −3 is observed, along with a decrease in arsenic diffusivity for higher arsenic concentrations, due to the formation of arsenic dominated clusters. Finally, the effect of vacancy concentration on diffusivity and clustering is studied, and increasing vacancy concentration is found to lead to a greater number of clusters, more defects per cluster, and a greater vacancy fraction within the clusters.

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Monte Carlo study of vacancy-mediated impurity diffusion in silicon

Cited by 24 publications

References 18 publications

Arsenic diffusion in relaxedSi1−xGex

Arsenic diffusion in relaxedSi1−xGex

Vacancy clustering and diffusion in silicon: Kinetic lattice Monte Carlo simulations

Vacancy-assisted arsenic diffusion and time-dependent clustering effects in silicon

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