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Published March 17, 2023 | Version v1
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Simulated thickness profiles of ALD film in a wide microchannel of 500 nm height published as Fig.4 in PCCP 24 (2022) 8645-8660

  • 1. Aalto University

Description

A series of simulated thickness profiles of atomic layer deposition (ALD) film grown in a wide lateral high-aspect-ratio (LHAR) microchannel is archived as an Excel file. This dataset has been published as Figure 4 in the publication "Conformality of atomic layer deposition in microchannels: impact of process parameters on the simulated thickness profile" (Yim and Verkama et al., Phys. Chem. Chem. Phys. 24 (2022) 8645-8660. https://doi.org/10.1039/D1CP04758B). A diffusion-reaction model by Ylilammi et al. (Ylilammi et al., J. Appl. Phys. 123 (2018) 205301. https://doi.org/10.1063/1.5028178) was re-implemented for the simulation. For this simulation, a channel height of 500 nm, which is a typical height for microscopic PillarHallTM LHAR test chips (Yim and Ylivaara et al., Phys. Chem. Chem. Phys., 22 (2020) 23107-23120. https://doi.org/10.1039/D0CP03358H), was used.
The Excel file consists of 11 tabs in total: metadata, baseline thickness profile, and Fig4a to Fig4i. The baseline thickness profile and data of fig4a Fig4i are also available as a CSV file. The metadata page describes the data with its baseline conditions. The baseline conditions used in the simulation are: sticking coefficient = 0.01, temperature = 250 °C, initial partial pressure of Reactant A = 100 Pa, molar mass of Reactant A = 0.100 kg mol-1, hard-sphere diameter of Reactant A = 6 × 10-10 m, partial pressure of inert gas I = 500 Pa, molar mass of inert gas I = 0.028 kg mol-1, hard-sphere diameter of inert gas I = 3.74 × 10-10 m, mass density of deposited film = 3500 kg m-3, areal number density of metal M atoms in MyZx material = 4 nm-2, number of metal atoms in a Reactant A molecule = 1, number of metal atoms in a formula unit of growing film = 1, number of cycle = 250, desorption probability = 0.01 s-1, channel height = 500 nm, and channel width = 10 mm. The baseline thickness profile tab contains a thickness profile obtained in the baseline conditions as film thickness versus distance within a microchannel. The thickness profile stored from Fig4a to Fig4i tabs was obtained by varying individual parameters with other parameter values in baseline conditions: initial partial pressure of Reactant A (Fig4a), pulse time (Fig4b), molar mass of Reactant A (Fig4c), mass density of deposited film (Fig4d), adsorption density (Fig4e), desorption probability (Fig4f), sticking coefficient (Fig4g), temperature (Fig4h) and partial pressure of inert gas (Fig4i).

Notes

The open code DReaM-ALD (Diffusion-Reaction Model - ALD) is available on GitHub (https://github.com/Aalto-Puurunen/dream-ald) and published to Zenodo (https://zenodo.org/record/7759195).

Files

DReaM-ALD_10.5281zenodo.6997243-Baseline.csv

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Additional details

Related works

Is documented by
Journal article: 10.1039/D1CP04758B (DOI)
Preprint: 10.26434/chemrxiv-2021-2j4n1-v3 (DOI)

Funding

Renable Carbon Cycle: Conversion of CO2 to Fuels with Tailored Heterogeneous Catalysts / Consortium: COOLCAT 329978
Academy of Finland
Reactive flow in porous media: modelling and experiments in atomic layer deposition context / Consortium: ALDI 331082
Academy of Finland