H2O-based atomic layer deposition mechanism of aluminum oxide using trimethylaluminum

IF 2.1 4区 化学 Q3 CHEMISTRY, PHYSICAL Surface Science Pub Date : 2024-08-22 DOI:10.1016/j.susc.2024.122580
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Abstract

As a nanofabrication technology, atomic layer deposition (ALD) has been widely used in the fields of displays, microelectronics, nanotechnology, catalysis, energy and coatings. It demonstrates excellent conformality, large-area uniformity and precise control of the sub-monolayer film. Al2O3 ALD using trimethylaluminum (TMA) and water (H2O) as precursors is the most ideal ALD model system. In this work, the reactions of TMA and H2O with the surface have been investigated using density functional theory (DFT) calculations in order to obtain more information on the reaction mechanism of the complicated H2O-based ALD of Al2O3. In the TMA reaction, the methyl ligands can be eliminated and new Al-O bonds can be formed via ligand exchange reactions. In the H2O reaction, the methyl ligand on the surface can be further eliminated and new AlO bonds can be formed. Meanwhile, the coupling reactions between the surface methyl and hydroxyl groups can further form new AlO bonds and release CH4 or H2O to densify the Al2O3 film. These complicated reaction mechanisms of Al2O3 H2O-based ALD can provide theoretical guidance for the precursor design and ALD growth of other oxides and aluminum-based compounds.

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使用三甲基铝的基于 H2O 的氧化铝原子层沉积机制
作为一种纳米制造技术,原子层沉积(ALD)已广泛应用于显示器、微电子、纳米技术、催化、能源和涂层等领域。原子层沉积(ALD)技术具有良好的保形性、大面积均匀性和亚单层薄膜的精确控制。以三甲基铝(TMA)和水(H2O)为前驱体的 Al2O3 ALD 是最理想的 ALD 模型体系。本研究利用密度泛函理论(DFT)计算研究了 TMA 和 H2O 与表面的反应,以获得更多有关 Al2O3 基于 H2O 的复杂 ALD 反应机理的信息。在 TMA 反应中,甲基配体可以被消除,并通过配体交换反应形成新的 Al-O 键。在 H2O 反应中,表面的甲基配体可进一步消除,形成新的 AlO 键。同时,表面甲基和羟基之间的偶联反应可进一步形成新的 AlO 键,并释放出 CH4 或 H2O,使 Al2O3 薄膜致密化。这些基于 Al2O3 H2O 的 ALD 复杂反应机理可为其他氧化物和铝基化合物的前驱体设计和 ALD 生长提供理论指导。
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来源期刊
Surface Science
Surface Science 化学-物理:凝聚态物理
CiteScore
3.30
自引率
5.30%
发文量
137
审稿时长
25 days
期刊介绍: Surface Science is devoted to elucidating the fundamental aspects of chemistry and physics occurring at a wide range of surfaces and interfaces and to disseminating this knowledge fast. The journal welcomes a broad spectrum of topics, including but not limited to: • model systems (e.g. in Ultra High Vacuum) under well-controlled reactive conditions • nanoscale science and engineering, including manipulation of matter at the atomic/molecular scale and assembly phenomena • reactivity of surfaces as related to various applied areas including heterogeneous catalysis, chemistry at electrified interfaces, and semiconductors functionalization • phenomena at interfaces relevant to energy storage and conversion, and fuels production and utilization • surface reactivity for environmental protection and pollution remediation • interactions at surfaces of soft matter, including polymers and biomaterials. Both experimental and theoretical work, including modeling, is within the scope of the journal. Work published in Surface Science reaches a wide readership, from chemistry and physics to biology and materials science and engineering, providing an excellent forum for cross-fertilization of ideas and broad dissemination of scientific discoveries.
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