Computational modeling of electrolytic deposition of a single-layer silicon film on silver and graphite substrates

J. Phys.: Condens. Matter

2021

The composition of the electrolyte is critical in the electrodeposition of high-purity silicon. In this work, molecular dynamics modeling of the preparation of liquid salt melt KF-KCl-KI and a detailed study of its structure based on the method of statistical geometry have been performed. Partial radial distribution functions reflect the size of the ions under consideration and the averaged structure of the generated ionic subsystems. Halogen subsystems have domed angular distributions of nearest geometric neighbors, a wide range of face types of combined polyhedra, and fifth order rotational symmetry. The shape of the distribution of distances to the nearest neighbors of a given type depends on the amount of these ions in the melt. Small-scale thermal fluctuations in the halogen subsystems are predominantly represented by small triangular faces in combined polyhedra. The electrodeposition of silicon was carried out in a homogeneous salt melt, in which each halogen ion had from one to three close contacts with halogen ions of any other type. The simulations performed provide a fundamental understanding of the structure of the electrolyte molten salts used to produce solar silicon.

Section: Introductionmentioning

confidence: 79%

Section: Methodsmentioning

confidence: 99%

Study of the structure of a multicomponent salt melt using molecular dynamics modeling

J. Phys.: Condens. Matter

2021

“…To a certain extent, the m number represents the rotational symmetry in the packing of atoms [50] . The value m =4 is often found in regular packings, while m =5 is typical for liquid and disordered systems [51] . However, in this case, such interpretation may be incorrect due to the contribution of small geometric elements caused small‐scale thermal fluctuations.…”

Section: Resultsmentioning

confidence: 99%

Two‐Layer Silicene on the SiC Substrate: Lithiation Investigation in the Molecular Dynamics Experiment

Rakhmanova

2022

ChemPhysChem

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The functioning of the lithium-ion battery anode composed of silicene/SiC composite is studied by molecular dynamics. In this composite, silicene has multiple vacancy defects. Approximately the same degree of lithium filling in such an anode is considered for both horizontal and vertical intercalations. During the horizontal intercalation lithium atoms not only fill the channel and deposit on its walls, but also penetrate into the substrate. In both cases, the self-diffusion coefficients of lithium atoms have similar values. However, the process of filling the system with lithium occurs with a smoother total energy change when the intercalation is performed vertically. A detailed study of the lithium atoms packing via the construction of Voronoi polyhedra for each of the systems under consideration shows the better uniformity of the Li atoms distribution over the volume of the system during the vertical intercalation.

“…The time of 30 ps for the appearance of a new Si 4+ ion was chosen empirically when simulating the electrolytic deposition of silicon on silver and graphite substrates. 27 As a rule, at least 2/3 of this time the Si 4+ ion spent on the passage of the melt, and the rest of the time was spent on finding a settled place on the substrate. The time of appearance of a new C 4+ ion in the system was also selected empirically: firstly, the computer time of one calculation should be minimal; secondly, the Si 4+ and C 4+ ions should not be associated in the melt, forming clusters in the melt, which hindered the formation of a silicon carbide film on the surface.…”

Section: Deposition Processmentioning

confidence: 99%

“…26, the Monte Carlo method was used to study the structural development of amorphous and nanoporous carbon, silicon, and silicon carbide. In, 27,28 thin films of pure silicon were obtained by molecular dynamics modeling of electrodeposition from KF-KCl-KI melt. A detailed structural analysis of the obtained films was performed.…”

Section: Introductionmentioning

confidence: 99%

Computer simulation of obtaining thin films of silicon carbide

Phys. Chem. Chem. Phys.

Abramova

2023

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