An atomistic vision of the Mass Action Law: Prediction of carbon/oxygen defects in silicon

Brenet, Gilles; Timerkaeva, Dilyara; Sgourou, E. N.; Londos, C. A.; Caliste, Damien; Pochet, Pascal

doi:10.1063/1.4931569

Cited by 5 publications

(4 citation statements)

References 24 publications

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“…To reproduce the sample preparation process, we simulated the experimental sample preparation, tracking concentrations of various compound point defects in silicon exposed to electron irradiation. The concentrations of defects were extracted from Kinetic Mass Action Law (KMAL) simulations 31 . KMAL is a theoretical model based on a rate theory, which we use to reproduce temperature-driven diffusion-limited reactions.…”

Section: Resultsmentioning

confidence: 99%

Structural, electronic, and optical properties of the C-C complex in bulk silicon from first principles

Timerkaeva¹,

Attaccalite

Brenet³

et al. 2018

Journal of Applied Physics

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The structure of the C i C s complex in silicon has long been the subject of debate.Numerous theoretical and experimental studies have attempted to shed light on the properties of these defects that are at the origin of the light emitting G-center. These defects are relevant for applications in lasing, and it would be advantageous to control their formation and concentration in bulk silicon. It is therefore essential to understand their structural and electronic properties. In this paper, we present the structural, electronic, and optical properties of four possible configurations of the C i C s complex in bulk silicon, namely the A-, B-, C-, and D-forms. The configurations were studied by density functional theory (DFT) and many-body perturbation theory (MBPT). Our results suggest that the C-form was misinterpreted as a B-form in some experiments. Our optical investigation also tends to exclude any contribution of A-and B-forms to light emission. Taken together, our results suggest that the C-form could play an important role in heavily carbon-doped silicon.1 arXiv:1702.02334v2 [cond-mat.mtrl-sci]

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Section: Resultsmentioning

confidence: 99%

Structural, electronic, and optical properties of the C-C complex in bulk silicon from first principles

Timerkaeva¹,

Attaccalite

Brenet³

et al. 2018

Journal of Applied Physics

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“…Although, mass action models have been used to other semiconducting materials such as Ge and Si 1-x Ge x it becomes increasingly difficult to model ternary materials [47][48][49] Considering the kinetics of the processes the picture becomes even more complicated in ternary semiconductors but forms a fruitful field for further experimental and theoretical investigations [50][51][52][53].…”

Section: Other Considerationsmentioning

confidence: 99%

Relative concentrations of carbon related defects in silicon

Christopoulos

Parfitt

Sgourou³

et al. 2016

J Mater Sci: Mater Electron

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Irradiation induced defects in silicon are technologically important as they impact the electronic properties. Calculations based on density functional theory employing hybrid functionals have been previously used to investigate the structures and relative energies of defect clusters formed between vacancies, self-interstitials, carbon and oxygen atoms in silicon. In this study we employ a model to calculate the relative concentrations of carbon related defects in silicon. It is calculated that the carbon content has a significant impact upon the concentration of carbon-related defects. The C i C s defect is the most populous for all the conditions considered followed by the C i-O i Si I and the C i O i defects. C i O i Si I and the C i O i become increasingly important for silicon with high carbon concentrations.

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“…This can happen through the formation of interstitial carbon (C i ) which is highly mobile even at room temperature (RT) and becomes trapped by intrinsic point defects or impurities to form complex, more stable point defects, which may be electrically active (14,15). These defect pairs can act as nuclei for further carbon clustering by trapping more C atoms, according to the reaction schemes proposed in the literature (16)(17)(18)(19). In this paper, a Deep-Level Transient Spectroscopy (DLTS) analysis is performed to address this issue, since some of the Crelated defects correspond with levels in the bandgap of silicon.…”

Section: Introductionmentioning

confidence: 99%

Substitutional Carbon Loss in Si:C Stressor Layers Probed by Deep-Level Transient Spectroscopy

Simoen¹,

Dhayalan²,

Hikavyy³

et al. 2016

ECS Trans.

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This paper reports on a Deep-Level Transient Spectroscopy (DLTS) study of the electrically active defects formed by chemical vapor deposition of ~100 nm Si:C stressors on p-type Czochralski silicon substrates. In addition, the impact of a post-deposition Rapid Thermal Annealing (RTA) at 850 oC is investigated. It is shown that a dominant hole trap is found in the silicon depletion region, with an activation energy of 0.4 eV with respect to the valence band and assigned to CiOi. This indicates the presence of interstitial carbon (Ci), injected from the Si:C epi layer. It is demonstrated that the concentration of CiOi increases significantly after the RTA treatment, indicating that more carbon is driven out of lattice sites in the stressor. In addition, a second broad peak appears in the spectra, when biasing close to the epitaxial layer/substrate interface, demonstrating the presence of a band of hole traps which could be associated with precipitated carbon.

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An atomistic vision of the Mass Action Law: Prediction of carbon/oxygen defects in silicon

Cited by 5 publications

References 24 publications

Structural, electronic, and optical properties of the C-C complex in bulk silicon from first principles

Structural, electronic, and optical properties of the C-C complex in bulk silicon from first principles

Relative concentrations of carbon related defects in silicon

Substitutional Carbon Loss in Si:C Stressor Layers Probed by Deep-Level Transient Spectroscopy

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