Modeling thermal effects in atomic layer deposition for trench-shaped structures

Gizem Ersavas Isitman; Daulet Izbassarov; Parsa Tamadonfar; Riikka L. Puurunen; Ville Vuorinen

doi:10.1016/j.ces.2025.122683

Modeling thermal effects in atomic layer deposition for trench-shaped structures

Gizem Ersavas Isitman^*
, Daulet Izbassarov
, Parsa Tamadonfar
, Riikka L. Puurunen
, Ville Vuorinen

^*Tämän työn vastaava kirjoittaja

Finnish Meteorological Institute

Tutkimustuotos: Lehtiartikkeli › Article › Scientific › vertaisarvioitu

1 Sitaatiot (Scopus)

3 Lataukset (Pure)

Abstrakti

An atomic layer deposition (ALD) simulation approach is presented for transient diffusion of heat and mass at low Knudsen numbers (Kn<0.1), focusing on thermal effects in trench-shaped structures. Two boundary conditions (BCs) are analyzed: the ‘thin wall’ BC incorporates exothermic reactions with a derived wall heat flux term, and the ‘thick wall’ BC maintains constant wall temperature ranging between 500 K and 800 K. For both BCs, we examine aspect ratios from 1 to 100. The chosen BC significantly impacts reaction kinetics/peak temperatures, with local temperature variations up to 200 K under ‘thin wall’ conditions. The coating time ratio between ‘thin wall’ and ‘thick wall’ ranges from 0.9 to 1.7. Two ‘universal’ functional forms are proposed to explain how surface coverage depends on time and how coating time relates to aspect ratio and diffusion timescale. Results emphasize the crucial role of temperature distribution in ALD, impacting growth per cycle, reactant decomposition/desorption, and potential substrate damage.

Alkuperäiskieli	Englanti
Artikkeli	122683
Sivumäärä	19
Julkaisu	Chemical Engineering Science
Vuosikerta	321, Part A
Varhainen verkossa julkaisun päivämäärä	6 lokak. 2025
DOI - pysyväislinkit	https://doi.org/10.1016/j.ces.2025.122683
Tila	Julkaistu - 1 helmik. 2026
OKM-julkaisutyyppi	A1 Alkuperäisartikkeli tieteellisessä aikakauslehdessä

Rahoitus

The authors acknowledge to the Academy of Finland for the support of this research through ALDI project Grant Nos. 331082 and 333069. The authors are grateful f or the use of the computer facilities within the Aalto University School of Science “ Science-IT” project. The authors acknowledge CSC – IT Center f or Science, Finland, for computational resources, and Jorge A. Velasco for his support and assistance during the project.

Pääsy asiakirjaan

10.1016/j.ces.2025.122683Lisenssi: CC BY

1-s2.0-S0009250925015040-mainFinal published version, 6,63 MBLisenssi: CC BY

Muut tiedostot ja linkit

Linkki julkaisuun Scopuksessa

-: Reaktiivinen virtaus huokoisessa materiaalissa: mallitus ja kokeet atomikerroskasvatuksessa
Vuorinen, V. (Vastuullinen johtaja), Kannan, J. (Projektin jäsen), Karimkashi Arani, S. (Projektin jäsen), Rintanen, A. (Projektin jäsen), Tamadonfar, P. (Projektin jäsen) & Ersavas Isitman, G. (Projektin jäsen)
01/09/2020 → 31/08/2024
Projekti: Academy of Finland: Other research funding
ALDI: Reactive flow in porous media: modelling and experiments in atomic layer deposition context
Puurunen, R. (Vastuullinen johtaja), Miikkulainen, V. (Projektin jäsen), Yim, J. (Projektin jäsen), Velasco, J. (Projektin jäsen), Salakka, T. (Projektin jäsen), Revitzer, H. (Projektin jäsen), Gonsalves, C. (Projektin jäsen), Andsten, S. (Projektin jäsen), Larkiala, S. (Projektin jäsen), Nortes, M. (Projektin jäsen), Salminen, J. (Projektin jäsen), Ossama, M. (Projektin jäsen), Järvilehto, J. (Projektin jäsen) & Vuorinen, V. (Co-PI)
01/09/2020 → 31/08/2024
Projekti: RCF Academy Project
Reaktiivinen virtaus huokoisessa materiaalissa: mallitus ja kokeet atomikerroskasvatuksessa
Lindblom, A. (Vastuullinen johtaja)
01/01/2017 → 31/12/2017
Projekti: Other external funding: Other public funding

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

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title = "Modeling thermal effects in atomic layer deposition for trench-shaped structures",

abstract = "An atomic layer deposition (ALD) simulation approach is presented for transient diffusion of heat and mass at low Knudsen numbers (Kn<0.1), focusing on thermal effects in trench-shaped structures. Two boundary conditions (BCs) are analyzed: the {\textquoteleft}thin wall{\textquoteright} BC incorporates exothermic reactions with a derived wall heat flux term, and the {\textquoteleft}thick wall{\textquoteright} BC maintains constant wall temperature ranging between 500 K and 800 K. For both BCs, we examine aspect ratios from 1 to 100. The chosen BC significantly impacts reaction kinetics/peak temperatures, with local temperature variations up to 200 K under {\textquoteleft}thin wall{\textquoteright} conditions. The coating time ratio between {\textquoteleft}thin wall{\textquoteright} and {\textquoteleft}thick wall{\textquoteright} ranges from 0.9 to 1.7. Two {\textquoteleft}universal{\textquoteright} functional forms are proposed to explain how surface coverage depends on time and how coating time relates to aspect ratio and diffusion timescale. Results emphasize the crucial role of temperature distribution in ALD, impacting growth per cycle, reactant decomposition/desorption, and potential substrate damage.",

keywords = "Atomic layer deposition (ALD), Computational fluid dynamics (CFD), OpenFOAM, Thermal management",

author = "Isitman, \{Gizem Ersavas\} and Daulet Izbassarov and Parsa Tamadonfar and Puurunen, \{Riikka L.\} and Ville Vuorinen",

note = "Publisher Copyright: {\textcopyright} 2025 The Author(s)",

year = "2026",

month = feb,

day = "1",

doi = "10.1016/j.ces.2025.122683",

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TY - JOUR

T1 - Modeling thermal effects in atomic layer deposition for trench-shaped structures

AU - Isitman, Gizem Ersavas

AU - Izbassarov, Daulet

AU - Tamadonfar, Parsa

AU - Puurunen, Riikka L.

AU - Vuorinen, Ville

PY - 2026/2/1

Y1 - 2026/2/1

N2 - An atomic layer deposition (ALD) simulation approach is presented for transient diffusion of heat and mass at low Knudsen numbers (Kn<0.1), focusing on thermal effects in trench-shaped structures. Two boundary conditions (BCs) are analyzed: the ‘thin wall’ BC incorporates exothermic reactions with a derived wall heat flux term, and the ‘thick wall’ BC maintains constant wall temperature ranging between 500 K and 800 K. For both BCs, we examine aspect ratios from 1 to 100. The chosen BC significantly impacts reaction kinetics/peak temperatures, with local temperature variations up to 200 K under ‘thin wall’ conditions. The coating time ratio between ‘thin wall’ and ‘thick wall’ ranges from 0.9 to 1.7. Two ‘universal’ functional forms are proposed to explain how surface coverage depends on time and how coating time relates to aspect ratio and diffusion timescale. Results emphasize the crucial role of temperature distribution in ALD, impacting growth per cycle, reactant decomposition/desorption, and potential substrate damage.

AB - An atomic layer deposition (ALD) simulation approach is presented for transient diffusion of heat and mass at low Knudsen numbers (Kn<0.1), focusing on thermal effects in trench-shaped structures. Two boundary conditions (BCs) are analyzed: the ‘thin wall’ BC incorporates exothermic reactions with a derived wall heat flux term, and the ‘thick wall’ BC maintains constant wall temperature ranging between 500 K and 800 K. For both BCs, we examine aspect ratios from 1 to 100. The chosen BC significantly impacts reaction kinetics/peak temperatures, with local temperature variations up to 200 K under ‘thin wall’ conditions. The coating time ratio between ‘thin wall’ and ‘thick wall’ ranges from 0.9 to 1.7. Two ‘universal’ functional forms are proposed to explain how surface coverage depends on time and how coating time relates to aspect ratio and diffusion timescale. Results emphasize the crucial role of temperature distribution in ALD, impacting growth per cycle, reactant decomposition/desorption, and potential substrate damage.

KW - Atomic layer deposition (ALD)

KW - Computational fluid dynamics (CFD)

KW - OpenFOAM

KW - Thermal management

UR - https://www.scopus.com/pages/publications/105017567290

U2 - 10.1016/j.ces.2025.122683

DO - 10.1016/j.ces.2025.122683

M3 - Article

AN - SCOPUS:105017567290

SN - 0009-2509

VL - 321, Part A

JO - Chemical Engineering Science

JF - Chemical Engineering Science

M1 - 122683

ER -

Modeling thermal effects in atomic layer deposition for trench-shaped structures

Abstrakti

Rahoitus

Pääsy asiakirjaan

Muut tiedostot ja linkit

Sormenjälki

Projektit

-: Reaktiivinen virtaus huokoisessa materiaalissa: mallitus ja kokeet atomikerroskasvatuksessa

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

Reaktiivinen virtaus huokoisessa materiaalissa: mallitus ja kokeet atomikerroskasvatuksessa

Laitteet

Science-IT

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