講演情報
[7a-S103-5]Investigation of Residual Carbon Concentration in Al2O3-ALD
Using Kinetic Monte Carlo Simulation
〇(M2)Yichen ZOU1, Yuxuan Wu1, Jun Yamaguchi1, Noboru Sato1, Atsuhiro Tsukune1, Yukihiro Shimogaki1 (1.The Univ. Tokyo)
キーワード：
Atomic layer deposition、Kinetic Monte Carlo、Neural Network Potential
Atomic Layer Deposition (ALD) is widely utilized in semiconductor manufacturing owing to its method of alternately introducing a precursor and reaction gas, which relies on the surface saturation adsorption of the precursor. Investigation into the growth rate of ALD has drawn tremendous attention in the experiments and we are leveraging Kinetics Monte Carlo (KMC) and MatlantisTM (atomic-level simulator utilizing neural network potentials) to investigate the adsorption of Trimethylaluminum (TMA) during Al2O3 ALD using H2O as the reactant. Crucially, the neural network potentials enabled the computation of precise Gibbs free energies, enhancing the accuracy of reaction rates used in KMC. MatlantisTM efficiently calculates energies for multi-TMA adsorption and reaction, feeding them into KMC to predict the Al2O3 growth rate per cycle. Both KMC and NNP calculations achieve speeds on the scale of minutes. Our simulations predicted the TMA adsorption kinetics during the supply step, showing a mass increase of 36 ng/cm2 in approximately 0.3 seconds, aligning well with previous DFT and Quartz Crystal Microbalance (QCM) results. Besides, KMC simulations incorporating the refined energies revealed that the ALD growth proceeds via two surface types, successfully implementing an A-B layer alternating growth mechanism. Figure 1 shows the dependence of residual carbon concentration in Al2O3 at 393 K on the H2O supply time. It can be seen that saturation occurs at dose times longer than 1 s. Additionally, our study quantified carbon residue within the film under different temperatures and water pulse times. KMC simulations performed that both parameters critically influence carbon residue, with low temperature and short water pulse significantly increasing it.