Germanium diffusion mechanisms in silicon from first principles

Caliste, Damien; Pochet, Pascal; Deutsch, Thierry; Lançon, Frédéric

doi:10.1103/physrevb.75.125203

Cited by 33 publications

(24 citation statements)

References 27 publications

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“…Unit-cell parameters and atomic coordinates were allowed to relax using energy minimization. The efficacy and adequate convergence of the present computational approach was demonstrated in previous studies, [29][30][31][32] by comparing the predictions with experimental studies.…”

Section: Theoretical Methodologymentioning

confidence: 63%

Diffusion and defect reactions between donors, C, and vacancies in Ge. II. Atomistic calculations of related complexes

et al. 2008

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Electronic structure calculations are used to study the stability, concentration, and migration of vacancydonor ͑phosphorus, arsenic, and antimony͒ complexes in germanium, in the presence of carbon. The association of carbon with mobile vacancy-donor pairs can lead to energetically favorable and relatively immobile complexes. It is predicted that the complexes formed between lattice vacancies, carbon, and antimony substitutional atoms are more stable and less mobile compared to complexes composed of vacancies, carbon, and phosphorus or arsenic atoms. Then, with the use of mass action analysis, the relative concentrations of the most important complexes are calculated, which depend also on their relative stability not just their absolute stability. Overall, the theoretical predictions are consistent with experimental results, which determined that the diffusion of vacancy-donor defects is retarded in the presence of carbon, especially in samples with a high concentration of carbon. In addition, the calculations provide information on the structure and the equilibrium concentration of the most important complexes and details of their association energies.

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Section: Theoretical Methodologymentioning

confidence: 63%

Diffusion and defect reactions between donors, C, and vacancies in Ge. II. Atomistic calculations of related complexes

et al. 2008

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“…This methodology adequately describes the defect chemistry of Ge and related materials as was demonstrated by comparing the predictions with experimental results. 34,35 The computational parameters and supercell size in the present study sufficiently describe the system as discussed in recent works of related systems in Ge and other group-IV semiconductors. [36][37][38] This is because in the 64 supercell the fluorine atoms and other defects are adequately separated from their periodic images.…”

Section: B Theoreticalmentioning

confidence: 85%

Fluorine effect on As diffusion in Ge

Impellizzeri

Boninelli

Priolo

et al. 2011

Journal of Applied Physics

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The enhanced diffusion of donor atoms, via a vacancy (V)-mechanism, severely affects the realization of ultrahigh doped regions in miniaturized germanium (Ge) based devices. In this work, we report a study about the effect of fluorine (F) on the diffusion of arsenic (As) in Ge and give insights on the physical mechanisms involved. With these aims we employed experiments in Ge co-implanted with F and As and density functional theory calculations. We demonstrate that the implantation of F enriches the Ge matrix in V, causing an enhanced diffusion of As within the layer amorphized by F and As implantation and subsequently regrown by solid phase epitaxy. Next to the end-of-range damaged region F forms complexes with Ge interstitials, that act as sinks for V and induce an abrupt suppression of As diffusion. The interaction of Ge interstitials with fluorine interstitials is confirmed by theoretical calculations. Finally, we prove that a possible F-As chemical interaction does not play any significant role on dopant diffusion. These results can be applied to realize abrupt ultra-shallow n-type doped regions in future generation of Ge-based devices.

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“…These parameters adequately describe the structure and defect chemistry of Si and related materials. [40][41][42][43] For Sndoped Si there are a number of recent DFT studies using the present methodology. 44,45 …”

Section: B Theoretical Methodologymentioning

confidence: 99%

Effect of tin doping on oxygen- and carbon-related defects in Czochralski silicon

Chroneos

Londos

Sgourou

2011

Journal of Applied Physics

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Experimental and theoretical techniques are used to investigate the impact of tin doping on the formation and the thermal stability of oxygen-and carbon-related defects in electron-irradiated Czochralski silicon. The results verify previous reports that Sn doping reduces the formation of the VO defect and suppresses its conversion to the VO 2 defect. Within experimental accuracy, a small delay in the growth of the VO 2 defect is observed. Regarding carbon-related defects, it is determined that Sn doping leads to a reduction in the formation of the C i O i , C i C s , and C i O i (Si I ) defects although an increase in their thermal stability is observed. The impact of strain induced in the lattice by the larger tin substitutional atoms, as well as their association with intrinsic defects and carbon impurities, can be considered as an explanation to account for the above observations. The density functional theory calculations are used to study the interaction of tin with lattice vacancies and oxygen-and carbon-related clusters. Both experimental and theoretical results demonstrate that tin co-doping is an efficient defect engineering strategy to suppress detrimental effects because of the presence of oxygen-and carbon-related defect clusters in devices.

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Germanium diffusion mechanisms in silicon from first principles

Cited by 33 publications

References 27 publications

Diffusion and defect reactions between donors, C, and vacancies in Ge. II. Atomistic calculations of related complexes

Diffusion and defect reactions between donors, C, and vacancies in Ge. II. Atomistic calculations of related complexes

Fluorine effect on As diffusion in Ge

Effect of tin doping on oxygen- and carbon-related defects in Czochralski silicon

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