Molecular-dynamics-based model for the formation of arsenic interstitials during low–temperature growth of GaAs

Kunsági‐Máté, Sándor; Schür, C.; Végh, Eszter; Marek, T.; Strunk, H. P.

doi:10.1103/physrevb.72.075315

Cited by 4 publications

(2 citation statements)

References 21 publications

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“…4). In addition to the absolute minimum above the surface, here at h = 1.3 Å, and the relative minimum at the interstitial position (h = -0.22 Å), there is another, relative minimum above the surface at h = 2.6 Å, which probably relates to the interaction with the migration layer which is present above the reconstruction layer [29]. The energy barrier for escape from the interstitial position (h = -0.22 Å) is 68 meV in this case.…”

Section: Formation Of An Interstitial As 2 Moleculementioning

confidence: 90%

Interstitial to antisite defect conversion during the molecular beam epitaxial deposition on c(4 3 4) GaAs(001) surfaces

Kunsági‐Máté

Schür

Marek

2005

Physica Status Solidi (a)

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Dedicated to Professor Horst P. Strunk on the occasion of his 65th birthday PACS 68.35.Bs, 68.35.Dv, 68.43.Bc, 68.43.Fg, 68.47.Fg, 81.15.Hi In the model describing the origin of excess arsenic content in low-temperature grown GaAs layers developed by the research group of professor Strunk during the last ten years, formation of an interstitial As atom was identified as precursor to excess arsenic formation. After an As 2 molecule interacts with the GaAs surface, a metastable conformation can form, where one of the As atoms of the As 2 molecule is located in an interstitial position. Starting from this geometry, during growth stable conformations can easily arise by the assistance of one or two arriving Ga atoms which stabilize the interstitial As atom in its position by forming a half or full cage-like structure. Another model describes how the antisite excess As atoms form in GaAs layers by an incomplete exchange of As atoms in the surface reconstruction layer with arriving Ga atoms. The present article connects these two aspects of the excess As formation by analyzing the stability of the interstitial excess As atom, calculated in four different atomic arrangements according to experimentally observed surface structures. Energies of initial, final and transition states of interstitial to antisite reaction path were calculated by DFT/B3LYP/6-31++G method. Results show that interstitial to antisite conversion happens preferably after a half-cage formation, while after a full cage has been formed, the interstitial As atom remains fixed in its position.

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Section: Formation Of An Interstitial As 2 Moleculementioning

confidence: 90%

Interstitial to antisite defect conversion during the molecular beam epitaxial deposition on c(4 3 4) GaAs(001) surfaces

Kunsági‐Máté

Schür

Marek

2005

Physica Status Solidi (a)

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“…has been related to the formation of As interstitials [3] or, alternatively, to As antisites [4]. Moreover, intrinsic interstitials have been demonstrated to play a crucial role in the diffusion processes of p-type dopants in GaAs [5,6].…”

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confidence: 99%

Migration barriers of neutral As di-interstitials in GaAs

Zollo

Gala²

2012

New J. Phys.

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The recent discovery of intrinsic di-interstitial stability against the isolated self-interstitial point defects in GaAs has evidenced the importance of such complexes in, for instance, irradiated GaAs. In this paper, we illustrate and discuss diffusion of such complexes in comparison with isolated self-interstitials. In particular, the diffusion barriers of neutral di-interstitials have been calculated in the framework of density functional theory, showing that, in addition to their being stable, di-interstitials can also diffuse rapidly through the lattice, similarly to isolated self-interstitials.

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Entropy-driven adsorption of carbon nanotubes on (0 0 1) and (1 1 1) surfaces of CeO2 islands grown on sapphire substrate

Kunsági‐Máté

Nie

2010

Surface Science

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Molecular-dynamics-based model for the formation of arsenic interstitials during low–temperature growth of GaAs

Cited by 4 publications

References 21 publications

Interstitial to antisite defect conversion during the molecular beam epitaxial deposition on c(4 3 4) GaAs(001) surfaces

Interstitial to antisite defect conversion during the molecular beam epitaxial deposition on c(4 3 4) GaAs(001) surfaces

Migration barriers of neutral As di-interstitials in GaAs

Entropy-driven adsorption of carbon nanotubes on (0 0 1) and (1 1 1) surfaces of CeO2 islands grown on sapphire substrate

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