A combined kick-out and dissociative diffusion mechanism of grown-in Be in InGaAs and InGaAsP. A new finite difference-Bairstow method for solution of the diffusion equations

Koumetz, S.; Martin, P.S.; Murray, H.

doi:10.1063/1.4894617

Cited by 5 publications

(7 citation statements)

References 43 publications

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“…For example, in previous continuum or Monte Carlo studies, parameters entering the model such as charge states and reaction energies / diffusion barriers for elementary reactionson which the diffusion rate critically depends -were postulated or fitted rather than derived from first principles. 5,6 The experiments on Be diffusion are still relatively limited, which means that by tuning parameters and postulating different diffusion mechanisms one can achieve a good fit to diffusion profiles obtained in specific experimental conditions 3,4,7 , however, such fitting is not very meaningful because of the number of approximation.…”

Section: Introductionmentioning

confidence: 99%

Dopant–dopant interactions in beryllium doped indium gallium arsenide: An ab initio study

et al. 2018

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We present an ab initio study of dopant-dopant interactions in beryllium-doped InGaAs. We consider defect formation energies of various interstitial and substitutional defects and their combinations. We find that all substitutional-substitutional interactions can be neglected. On the other hand, interactions involving an interstitial defect are significant. Specially, interstitial Be is stabilized by about 0.9/1.0 eV in the presence of one/two BeGa substitutionals. Ga interstitial is also substantially stabilized by Be interstitials. Two Be interstitials can form a metastable Be-Be-Ga complex with a dissociation energy of 0.26 eV/Be. Therefore, interstitial defects and defectdefect interactions should be considered in accurate models of Be doped InGaAs. We suggest that In and Ga should be treated as separate atoms and not lumped into a single effective group III element, as has been done before. We identified dopant-centred states which indicate the presence of other charge states at finite temperatures, specifically, the presence of Beint +1 (as opposed to Beint +2 at 0K).

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Section: Introductionmentioning

confidence: 99%

Dopant–dopant interactions in beryllium doped indium gallium arsenide: An ab initio study

et al. 2018

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“…Therefore, in the following, we consider only experiments where the only difference in conditions are annealing temperatures and durations. 2,6,10,16 Specifically, we consider experiments where: (i) the doping process is done by gas source molecular beam epitaxy rather than ion implantation or in-diffusion from an extended source, both of which will induce implantation damage or surface effect, which are difficult to account for in a simulation; (ii) the gas source molecular beam epitaxy parameters are similar. It is well known that such parameters will strongly influence the material's transport properties.…”

Section: Continuum Calculationsmentioning

confidence: 99%

“…Some modified models have been proposed in order to overcome the above limitations. 6 Recently, Koumetz et al proposed a combined diffusion mechanism, which removes the local thermodynamic equilibrium assumption and also takes the Frank-Turnbull (dissociative) mechanism (Be i + V III − − Be III ) into account, in which V III represents Ga and In vacancies, to explain the experimental data. Their simulation results suggested that the temperature dependence of group-III self-interstitial and of group-III vacancy effective diffusion coefficients are different.…”

Section: Introductionmentioning

confidence: 99%

“…In particular, there is still no agreement on the mechanism and particles' charge states for Be diffusion in InGaAs. [4][5][6] The mechanism that governs Be diffusion was widely assumed to be the kick-out mechanism (Be III + I III − − Be i ). 2,5 Be III denotes a Be atom in a group-III sublattice position that is considered to be immobile while Be i is a Be atom in an interstitial position that has a high mobility; I III represents Ga and In interstitials.…”

Section: Introductionmentioning

confidence: 99%

“…A number of authors have also proposed different charge states for the diffusion mechanism: specifically, the charge states of +1, +2 for Ga and In self-interstitials, 0, −1 for Ga and In vacancies, 0, +1 for Be interstitial and −1 for Be substitutional were proposed [4][5][6][7][8][9][10][11][12][13][14][15][16] . These charge states are either inferred from works on GaAs or chosen to fit experiments.…”

Section: Introductionmentioning

confidence: 99%

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Grown-in beryllium diffusion in indium gallium arsenide: An ab initio, continuum theory and kinetic Monte Carlo study

Liu

Manzhos

et al. 2017

Acta Materialia

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A roadblock in utilizing InGaAs for scaled-down electronic devices is its anomalous dopant diffusion behavior; specifically, existing models are not able to explain available experimental data on beryllium diffusion consistently. In this paper, we propose a comprehensive model, taking selfinterstitial migration and Be interaction with Ga and In into account. Density functional theory (DFT) calculations are first used to calculate the energy parameters and charge states of possible diffusion mechanisms. Based on the DFT results, continuum modeling and kinetic Monte Carlo simulations are then performed. The model is able to reproduce experimental Be concentration profiles. Our results suggest that the Frank-Turnbull mechanism is not likely, instead, kick-out reactions are the dominant mechanism. Due to a large reaction energy difference, the Ga interstitial and the In interstitial play different roles in the kick-out reactions, contrary to what is usually assumed. The DFT calculations also suggest that the influence of As on Be diffusion may not be negligible.arXiv:1608.00779v2 [cond-mat.mtrl-sci]

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Diffusion models of grown-in and implanted p-type dopant in III-V semiconductor compounds

Koumetz

2024

Eur. Phys. J. Appl. Phys.

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This research shows that the diffusion of grown-in and implanted Be atoms in III-V considered semiconductor materials, taking place during the RTA process, is perfectly well explained by the “full” version of the kick-out mechanism operating through singly positively ionized Be interstitials and group III self-interstitial ions in all their states of positive charge including neutral. Numerical solutions of the differential equations, corresponding to the considered system of diffusion reactions, have been calculated using the finite difference approach and our elaborate finite difference-Bairstow method. Such a model naturally emerges from most research works, including ours, in the considered field, over the last decades and makes it possible to “reconcile” their different diffusion models. In this study, we also present and analyze the SIMS profiles of the distribution of implanted Be in GaAs at an energy of 100 keV with a high dose of and annealed at temperatures ranging from 700 to 850 °C for à time ranging from 60 to 240s. Keywords: Diffusion, semiconductors, GSMBE, SIMS, RTA.

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A combined kick-out and dissociative diffusion mechanism of grown-in Be in InGaAs and InGaAsP. A new finite difference-Bairstow method for solution of the diffusion equations

Cited by 5 publications

References 43 publications

Dopant–dopant interactions in beryllium doped indium gallium arsenide: An ab initio study

Dopant–dopant interactions in beryllium doped indium gallium arsenide: An ab initio study

Grown-in beryllium diffusion in indium gallium arsenide: An ab initio, continuum theory and kinetic Monte Carlo study

Diffusion models of grown-in and implanted p-type dopant in III-V semiconductor compounds

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