DOI: 10.5281/zenodo.14016587
title: Simulated ALD saturation profiles, DReaM ALD code: data for penetration depth and absolute slope at half coverage published in PCCP 26 (2024) 28431-28448.

description: This archive contains simulated atomic layer deposition (ALD) saturation profiles for wide, lateral high-aspect-ratio structures (LHAR) generated using a re-implemented diffusion-reaction model by Ylilammi et al. (Ylilammi et al., J. Appl. Phys. 123, 205301 (2018), https://doi.org/10.1063/1.5028178). The dataset is stored here in an Excel format. The extracted penetration depth values at half coverage and the absolute slope values at half coverage, derived from these saturation profiles, are published in Figure 11 in the publication “Simulated conformality of atomic layer deposition in lateral channels: the impact of the Knudsen number on the saturation profile characteristics” (Gonsalves et al., Phys. Chem. Chem. Phys. 26, 28431-28448 (2024), https://doi.org/10.1039/D4CP00131A). Saturation profiles corresponding to three Knudsen numbers (Kn ≈ 60000, 0.6, and 0.0003) are published in Figure S7 of the supplementary information. This archive includes the extracted values from Figure 11, saturation profile data from Figure S7, and the full dataset of saturation profiles used to obtain all the values presented in Figure 11.

The Excel file contains 14 tabs, including METADATA, data for Figures 11a and 11b, and data for Figures S7a (Kn ≈ 60000), S7b (Kn ≈ 0.6), and S7c (Kn ≈ 0.0003). Further tabs consist of saturation profile data for the full range of Knudsen numbers (Kn ≈ 6000, 600, 60, 6, 0.06, 0.03, 0.003, and 0.00003), from which the extracted values in Figure 11 were obtained. The ALD simulations were conducted using a fixed set of baseline conditions while systematically varying the sticking coefficient c across the values 0.0001, 0.001, 0.01, 0.1, and 1. The METADATA page describes the data with its parameters. The  ALD simulation conditions are as follows: The initial partial pressure of Reactant A, pA0 is 0.01, 0.1, 1, 10, 100, 1000, and 10000 Pa, and the initial partial pressure of inert gas pI is nine times this value: 0.09, 0.9, 9, 90, 900, 9000, and 90000 Pa. The process time t ranges from 0.001 to 1000 s, ensuring a constant exposure (partial pressure × time) of 10 Pa·s. The reaction temperature is 250 °C, and the adsorption capacity q is 4 × 10¹⁸ m-2, with a desorption probability Pd of 0.0001 s⁻¹.  A single ALD cycle is considered (N = 1). The reactant A hard-sphere diameter dA is 6 × 10-10 m, and its molar mass mA is 0.0749 kg mol⁻¹. The inert gas hard sphere diameter dI is 3.4 × 10⁻¹⁰ m, and its molar mass mI is 0.03994 kg mol⁻¹. The deposited film mass density ρ is 3500 kg m⁻³, the mass of the film Mfilm is 0.05 kg mol⁻¹, each reactant molecule contains one metal atom (bA = 1) and one formula unit of the growing film contains one metal atom (bfilm = 1).The simulations consider a lateral high-aspect-ratio (LHAR) structure with a channel height H of 500 nm. For the last four simulations at the lowest Knudsen numbers [Kn ~ 0.03, 0.003, 0.0003 (Fig. S7c), and 0.00003], the channel height H was increased to 1 mm to ensure that the system remains in the continuum regime. The channel length L is varied with the channel height such that L/H = 1000, and the channel width W is also varied, such that  W/H ≥ 1000.