Ultrathin Aluminum Oxide Films Induced by Rapid Thermal Annealing for Effective Silicon Surface Passivation

Wang, Peng; Liu, Can; Yu, Guoqiang; Wang, Tao; Wu, Xiaogang; Xu, Lingbo; Lin, Ping; Wu, Xiaoping; Huang, Xiaorong; Zhao, Yi; Yu, Xuegong; Cui, Can

doi:10.1002/pssr.202100267

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“…It is noteworthy that high activation energy barriers computed in several steps are reasonable, considering the DFT-computed activation energy barriers of reaction schemes for Al 2 O 3 ALD processes in previous studies. , Moreover, the difference in the activation energy barrier between the three reaction schemes during the two key competitions is much more important to draw a meaningful conclusion on the relative reaction feasibility than the absolute activation energy barriers of reaction schemes. Thus, the primary conclusions on the relative feasibility of the three schemes drawn in this study would not be affected by the potentially unrealistic activation energy barriers in some steps.…”

Section: Resultsmentioning

confidence: 99%

Mechanistic Mapping of Ozone-Dosed Al₂O₃ Atomic Layer Deposition Half-Cycles

Choi

Min

Kim

2022

Ind. Eng. Chem. Res.

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Despite the growing interest in the utilization of ozone (O 3 ) precursors as oxygen layer resources for the atomic layer deposition (ALD) of metal oxide films, relevant mechanistic studies are lacking. Herein, the density functional theory modeling approach is employed to comprehensively unveil the mechanisms of O 3 -dosed Al 2 O 3 ALD half-cycles based on three distinct schemes that were previously proposed for the chemical conversion of trimethylaluminum-covered surfaces into OH-covered surfaces. In scheme 1, the first step involves O 3 -induced insertion of oxygen into the C−H bond of AlCH 3 surface groups. In contrast, schemes 2 and 3 both begin with oxygen insertion into the Al−C bond, although the subsequent steps differ. The computational investigation is performed from both thermodynamic and kinetic perspectives and provides meaningful insights into the relative feasibility of the three schemes. First, two key competitive steps, namely, "Al−CH 2 OH versus Al−OCH 3 " and "carbonate versus hydroxyl", are verified to be decisive in determining the most thermodynamically and kinetically feasible ALD half-cycle pathway. Second, the analysis of the two key competitive steps reveals that two schemes (schemes 2 and 3) contribute competitively to the ALD half-cycle. Finally, owing to this competition, the relative feasibility of schemes 2 and 3 is strongly dependent on the process conditions. These findings are expected to be beneficial for efforts toward the careful design of O 3 -dosed ALD half-cycles to produce high-purity metal oxide films.

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Section: Resultsmentioning

confidence: 99%