Simulation of conformality of ALD growth inside lateral channels: comparison between a diffusion-reaction model and a ballistic transport-reaction model

Jänis Järvilehto; Jorge A. Velasco; Jihong Yim; Christine Gonsalves; Riikka L. Puurunen

doi:10.1039/d3cp01829f

Simulation of conformality of ALD growth inside lateral channels: comparison between a diffusion-reaction model and a ballistic transport-reaction model

Jänis Järvilehto^*
, Jorge A. Velasco
, Jihong Yim
, Christine Gonsalves
, Riikka L. Puurunen^*

^*Tämän työn vastaava kirjoittaja

Tutkimustuotos: Lehtiartikkeli › Article › Scientific › vertaisarvioitu

11 Sitaatiot (Scopus)

145 Lataukset (Pure)

Abstrakti

Atomic layer deposition (ALD) has found significant use in the coating of high-aspect-ratio (HAR) structures. Approaches to model ALD film conformality in HAR structures can generally be classified into diffusion-reaction (DR) models, ballistic transport-reaction (BTR) models and Monte Carlo simulations. This work compares saturation profiles obtained using a DR model and a BTR model. The saturation profiles were compared qualitatively and quantitatively in terms of half-coverage penetration depth, slope at half-coverage penetration depth and adsorption front broadness. The results showed qualitative agreement between the models, except for a section of elevated surface coverage at the end of the structure, ‘trunk’, observed in the BTR model. Quantitatively, the BTR model produced deeper penetration into the structure, lower absolute values of the slope at half-coverage penetration depth and broader adsorption fronts compared to the DR model. These differences affect the values obtained when extracting kinetic parameters from the saturation profiles.

Alkuperäiskieli	Englanti
Sivut	22952-22964
Sivumäärä	13
Julkaisu	Physical Chemistry Chemical Physics
Vuosikerta	25
Numero	34
Varhainen verkossa julkaisun päivämäärä	10 elok. 2023
DOI - pysyväislinkit	https://doi.org/10.1039/d3cp01829f
Tila	Julkaistu - 14 syysk. 2023
OKM-julkaisutyyppi	A1 Alkuperäisartikkeli tieteellisessä aikakauslehdessä

Rahoitus

The work was financially supported by the Academy of Finland (ALDI consortium, decision no. 331082 and COOLCAT consortium, decision no. 329978) and by Prof. Puurunen's starting grant at Aalto University. Emma Verkama implemented the Ylilammi et al.12 diffusion–reaction model as a MATLAB script.31 Aleksi Heikkinen initiated the use of the ballistic transport–reaction model by Yanguas-Gil and Elam10,32 as a summer student in Puurunen's research group. Angel Yanguas-Gil's help in getting the group started with Machball is gratefully acknowledged; likewise is Andreas Werbrouck's peer feedback on the submitted preprint. J. J. thanks Aada Illikainen for the discussions on mathematical notation conventions. This work was presented as a talk at the AVS 23rd International Conference on Atomic Layer Deposition (ALD 2023) in Bellevue, Washington, Jul 23–26, 2023. Earlier versions of this work have been presented as a talk at the ALD 2021 conference (online) by Yim et al.46 and as a poster at the ALD 2022 conference, Belgium, by Velasco et al.47 We acknowledge the computational resources provided by the Aalto Science-IT project.

Pääsy asiakirjaan

10.1039/d3cp01829fLisenssi: CC BY

CHEM_Jarvilehto_et_al_Simulation_of_conformality_2023_PCCPFinal published version, 2,57 MBLisenssi: CC BY

Muut tiedostot ja linkit

Linkki julkaisuun Scopuksessa

DReaM-ALD – Diffusion-Reaction Model for Atomic Layer Deposition
Verkama, E. (Creator) & Puurunen, R. L. (Creator), Zenodo, 22 maalisk. 2023
DOI - pysyväislinkki: 10.5281/zenodo.7759194, https://zenodo.org/record/7759195
Tietoaineisto: Ohjelmisto tai koodi

2 Päättynyt

ALDI: Reactive flow in porous media: modelling and experiments in atomic layer deposition context
Puurunen, R. (Vastuullinen johtaja), Vuorinen, V. (Co-PI), Gonsalves, C. (Projektin jäsen), Salakka, T. (Projektin jäsen), Andsten, S. (Projektin jäsen), Ossama, M. (Projektin jäsen), Miikkulainen, V. (Projektin jäsen), Järvilehto, J. (Projektin jäsen), Nortes, M. (Projektin jäsen), Yim, J. (Projektin jäsen), Larkiala, S. (Projektin jäsen), Salminen, J. (Projektin jäsen), Velasco, J. (Projektin jäsen) & Revitzer, H. (Projektin jäsen)
01/09/2020 → 31/08/2024
Projekti: RCF Academy Project
COOLCAT: Renewable Carbon Cycle: Conversion of CO2 to Fuels with Tailored Heterogeneous Catalysts
Puurunen, R. (Vastuullinen johtaja), Sajid, A. (Projektin jäsen), Revitzer, H. (Projektin jäsen), Haimi, E. (Projektin jäsen), Shamshad, H. (Projektin jäsen), Leppäkangas, E. (Projektin jäsen), Karinen, R. (Projektin jäsen), Kattelus, J. (Projektin jäsen), Yim, J. (Projektin jäsen), Salakka, T. (Projektin jäsen), Gonsalves, C. (Projektin jäsen), Singh, A. (Projektin jäsen), Velasco, J. (Projektin jäsen), Arandia Gutierrez, A. (Projektin jäsen), Warraich, H. (Projektin jäsen) & Chahal, A. (Projektin jäsen)
01/01/2020 → 31/12/2023
Projekti: RCF Academy Project targeted call

Science-IT
Hakala, M. (Manager)
Perustieteiden korkeakoulu
Laitteistot/tilat: Facility

Siteeraa tätä

@article{74a8e5f39172400bb8b034e5cc14792e,

title = "Simulation of conformality of ALD growth inside lateral channels: comparison between a diffusion-reaction model and a ballistic transport-reaction model",

abstract = "Atomic layer deposition (ALD) has found significant use in the coating of high-aspect-ratio (HAR) structures. Approaches to model ALD film conformality in HAR structures can generally be classified into diffusion-reaction (DR) models, ballistic transport-reaction (BTR) models and Monte Carlo simulations. This work compares saturation profiles obtained using a DR model and a BTR model. The saturation profiles were compared qualitatively and quantitatively in terms of half-coverage penetration depth, slope at half-coverage penetration depth and adsorption front broadness. The results showed qualitative agreement between the models, except for a section of elevated surface coverage at the end of the structure, {\textquoteleft}trunk{\textquoteright}, observed in the BTR model. Quantitatively, the BTR model produced deeper penetration into the structure, lower absolute values of the slope at half-coverage penetration depth and broader adsorption fronts compared to the DR model. These differences affect the values obtained when extracting kinetic parameters from the saturation profiles.",

author = "J{\"a}nis J{\"a}rvilehto and Velasco, \{Jorge A.\} and Jihong Yim and Christine Gonsalves and Puurunen, \{Riikka L.\}",

note = "Funding Information: The work was financially supported by the Academy of Finland (ALDI consortium, decision no. 331082 and COOLCAT consortium, decision no. 329978) and by Prof. Puurunen's starting grant at Aalto University. Emma Verkama implemented the Ylilammi et al.12 diffusion–reaction model as a MATLAB script.31 Aleksi Heikkinen initiated the use of the ballistic transport–reaction model by Yanguas-Gil and Elam10,32 as a summer student in Puurunen's research group. Angel Yanguas-Gil's help in getting the group started with Machball is gratefully acknowledged; likewise is Andreas Werbrouck's peer feedback on the submitted preprint. J. J. thanks Aada Illikainen for the discussions on mathematical notation conventions. This work was presented as a talk at the AVS 23rd International Conference on Atomic Layer Deposition (ALD 2023) in Bellevue, Washington, Jul 23–26, 2023. Earlier versions of this work have been presented as a talk at the ALD 2021 conference (online) by Yim et al.46 and as a poster at the ALD 2022 conference, Belgium, by Velasco et al.47 We acknowledge the computational resources provided by the Aalto Science-IT project. Publisher Copyright: {\textcopyright} 2023 The Royal Society of Chemistry.",

year = "2023",

month = sep,

day = "14",

doi = "10.1039/d3cp01829f",

language = "English",

volume = "25",

pages = "22952--22964",

journal = "Physical Chemistry Chemical Physics",

issn = "1463-9076",

publisher = "Royal Society of Chemistry",

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Simulation of conformality of ALD growth inside lateral channels: comparison between a diffusion-reaction model and a ballistic transport-reaction model. / Järvilehto, Jänis; Velasco, Jorge A.; Yim, Jihong et al.
julkaisussa: Physical Chemistry Chemical Physics, Vuosikerta 25, Nro 34, 14.09.2023, s. 22952-22964.

Tutkimustuotos: Lehtiartikkeli › Article › Scientific › vertaisarvioitu

TY - JOUR

T1 - Simulation of conformality of ALD growth inside lateral channels: comparison between a diffusion-reaction model and a ballistic transport-reaction model

AU - Järvilehto, Jänis

AU - Velasco, Jorge A.

AU - Yim, Jihong

AU - Gonsalves, Christine

AU - Puurunen, Riikka L.

N1 - Funding Information: The work was financially supported by the Academy of Finland (ALDI consortium, decision no. 331082 and COOLCAT consortium, decision no. 329978) and by Prof. Puurunen's starting grant at Aalto University. Emma Verkama implemented the Ylilammi et al.12 diffusion–reaction model as a MATLAB script.31 Aleksi Heikkinen initiated the use of the ballistic transport–reaction model by Yanguas-Gil and Elam10,32 as a summer student in Puurunen's research group. Angel Yanguas-Gil's help in getting the group started with Machball is gratefully acknowledged; likewise is Andreas Werbrouck's peer feedback on the submitted preprint. J. J. thanks Aada Illikainen for the discussions on mathematical notation conventions. This work was presented as a talk at the AVS 23rd International Conference on Atomic Layer Deposition (ALD 2023) in Bellevue, Washington, Jul 23–26, 2023. Earlier versions of this work have been presented as a talk at the ALD 2021 conference (online) by Yim et al.46 and as a poster at the ALD 2022 conference, Belgium, by Velasco et al.47 We acknowledge the computational resources provided by the Aalto Science-IT project. Publisher Copyright: © 2023 The Royal Society of Chemistry.

PY - 2023/9/14

Y1 - 2023/9/14

N2 - Atomic layer deposition (ALD) has found significant use in the coating of high-aspect-ratio (HAR) structures. Approaches to model ALD film conformality in HAR structures can generally be classified into diffusion-reaction (DR) models, ballistic transport-reaction (BTR) models and Monte Carlo simulations. This work compares saturation profiles obtained using a DR model and a BTR model. The saturation profiles were compared qualitatively and quantitatively in terms of half-coverage penetration depth, slope at half-coverage penetration depth and adsorption front broadness. The results showed qualitative agreement between the models, except for a section of elevated surface coverage at the end of the structure, ‘trunk’, observed in the BTR model. Quantitatively, the BTR model produced deeper penetration into the structure, lower absolute values of the slope at half-coverage penetration depth and broader adsorption fronts compared to the DR model. These differences affect the values obtained when extracting kinetic parameters from the saturation profiles.

AB - Atomic layer deposition (ALD) has found significant use in the coating of high-aspect-ratio (HAR) structures. Approaches to model ALD film conformality in HAR structures can generally be classified into diffusion-reaction (DR) models, ballistic transport-reaction (BTR) models and Monte Carlo simulations. This work compares saturation profiles obtained using a DR model and a BTR model. The saturation profiles were compared qualitatively and quantitatively in terms of half-coverage penetration depth, slope at half-coverage penetration depth and adsorption front broadness. The results showed qualitative agreement between the models, except for a section of elevated surface coverage at the end of the structure, ‘trunk’, observed in the BTR model. Quantitatively, the BTR model produced deeper penetration into the structure, lower absolute values of the slope at half-coverage penetration depth and broader adsorption fronts compared to the DR model. These differences affect the values obtained when extracting kinetic parameters from the saturation profiles.

UR - https://www.scopus.com/pages/publications/85169183917

U2 - 10.1039/d3cp01829f

DO - 10.1039/d3cp01829f

M3 - Article

C2 - 37593799

AN - SCOPUS:85169183917

SN - 1463-9076

VL - 25

SP - 22952

EP - 22964

JO - Physical Chemistry Chemical Physics

JF - Physical Chemistry Chemical Physics

IS - 34

ER -

Simulation of conformality of ALD growth inside lateral channels: comparison between a diffusion-reaction model and a ballistic transport-reaction model

Abstrakti

Rahoitus

Pääsy asiakirjaan

Muut tiedostot ja linkit

Sormenjälki

Tietoaineistot

DReaM-ALD – Diffusion-Reaction Model for Atomic Layer Deposition

Projektit

ALDI: Reactive flow in porous media: modelling and experiments in atomic layer deposition context

COOLCAT: Renewable Carbon Cycle: Conversion of CO2 to Fuels with Tailored Heterogeneous Catalysts

Laitteet

Science-IT

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