Tensile deformation mechanism of amorphous silicon nitride: Insights from molecular dynamics simulations

Le, Vinh V.; Dinh, Hinh T.

doi:10.1016/j.jnoncrysol.2021.121381

Cited by 6 publications

(1 citation statement)

References 33 publications

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“…The MG2 potential was selected as it had previously been demonstrated to produce structural models that accord well with the experimentally characterized films. [41,42,67] A range of box sizes (112, 280, 336, 672, and 1512) and cooling rates (0.1, 1, 10 K ps −1 ) were tested to ensure any size and cooling rate effects were understood and the boxes taken to production were free of such artifacts. The full results of the box size and cooling rate convergence tests are included in the Supporting Information; the only point of note was a large structural instability was observed in the smallest boxes containing 112 atoms -a size that had been used for fully DFT-based simulations before.…”

Section: Computational Detailsmentioning

confidence: 99%

Intrinsic Charge Trapping and Reversible Charge Induced Structural Modifications in a‐Si₃N₄

Hückmann,

Cottom,

Meyer

2023

Advanced Physics Research

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Amorphous silicon nitride (a‐Si3N4) is an essential material for a wide variety of electronic devices, ranging from its use in dielectric layers to its paramount importance for memory applications. In particular, the latter has triggered the interest in charge trapping, for which so‐called N‐ and K‐centers have been identified in experiments – with the atomistic configuration still subject of vigorous debate. Here, the range of hole and electron traps in stoichiometric a‐Si3N4 are revealed by combining atomistic calculations at different levels of theory. The variety of sites within the amorphous network are characterized by introducing a statistical sampling method to quantify the statistical completeness of structural models obtained from a melt‐quench procedure, in combination with a powerful local descriptor inspired by Tolman's angle. Hole trapping is dominated by two‐coordinate N‐centers, resulting in shallow hole traps. In contrast, electron trapping exhibits more nuanced behavior, encompassing both intrinsic polaronic trapping and the previously identified K‐center type trapping (silicon dangling bond *SiN3). Intrinsic polaronic trapping originates from distorted SiN4 tetrahedra. Structural relaxation of the intrinsic polaron sites results in significant elongation of a Si‐N bond and reversible generation of *SiN3 and N3Si‐SiNx ∈ {3, 4} defects.

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Section: Computational Detailsmentioning

confidence: 99%

Intrinsic Charge Trapping and Reversible Charge Induced Structural Modifications in a‐Si₃N₄

Hückmann,

Cottom,

Meyer

2023

Advanced Physics Research

View full text Add to dashboard Cite

show abstract

Exploring structural and mechanical properties of SiNx thin films on SiO2 substrate via molecular dynamics simulations

Ahammou,

Ouldhnini,

Radi

et al. 2025

Applied Surface Science

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Molecular dynamics simulation of uniaxial stretching for silicon nitride deposited by PECVD

Yang,

Tian,

Jian

et al. 2025

Applied Surface Science

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Tensile deformation mechanism of amorphous silicon nitride: Insights from molecular dynamics simulations

Cited by 6 publications

References 33 publications

Intrinsic Charge Trapping and Reversible Charge Induced Structural Modifications in a‐Si₃N₄

Intrinsic Charge Trapping and Reversible Charge Induced Structural Modifications in a‐Si₃N₄

Exploring structural and mechanical properties of SiNx thin films on SiO2 substrate via molecular dynamics simulations

Molecular dynamics simulation of uniaxial stretching for silicon nitride deposited by PECVD

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Tensile deformation mechanism of amorphous silicon nitride: Insights from molecular dynamics simulations

Cited by 6 publications

References 33 publications

Intrinsic Charge Trapping and Reversible Charge Induced Structural Modifications in a‐Si3N4

Intrinsic Charge Trapping and Reversible Charge Induced Structural Modifications in a‐Si3N4

Exploring structural and mechanical properties of SiNx thin films on SiO2 substrate via molecular dynamics simulations

Molecular dynamics simulation of uniaxial stretching for silicon nitride deposited by PECVD

Contact Info

Product

Resources

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Intrinsic Charge Trapping and Reversible Charge Induced Structural Modifications in a‐Si₃N₄

Intrinsic Charge Trapping and Reversible Charge Induced Structural Modifications in a‐Si₃N₄