氧化锌非水原子层沉积的合理分子设计,Chemistry of Materials

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氧化锌非水原子层沉积的合理分子设计
Chemistry of Materials ( IF 7.2 ) Pub Date : 2023-06-07 , DOI: 10.1021/acs.chemmater.3c00143
Miso Kim ₁ , Euncheol Shin ₂ , Hyewon Song ₂ , Yoonmi Nam ₂ , Do-Hyeong Kim ₂ , Jin-Ha Hwang ₂ , Bonggeun Shong ₁

Affiliation

氧化锌（ZnO）是一种透明的宽带隙半导体材料，以薄膜形式具有多种可能的应用。先前大多数关于 ZnO 薄膜原子层沉积 (ALD) 的研究都利用了一些众所周知的工艺，包括二乙基锌 (DEZ) 和反反应物，例如 H ₂ O 和 O ₃。然而，O ₃和H ₂O反应物具有较强的反应活性，因此不适合对氧化敏感的底物。因此，非常需要开发更温和的非水替代 ALD 工艺来生产 ZnO。在这项研究中，我们引入了使用具有理论上优化的分子结构的醇来进行 ZnO 的 ALD。为了寻找适合 ZnO ALD 的醇反应物，通过密度泛函理论计算评估了具有表面乙基的各种类型的醇反应物之间的反应路径和反应性。研究发现，不饱和烯丙醇通过烯丙基重排机制对 ZnO ALD 具有最低的活化能。建立了使用 DEZ 和酒精作为氧源的 ZnO 实验性新型 ALD 工艺。将乙醇作为一种典型的简单醇与 2-甲基-3-丁烯-2-醇 (MBO) 作为具有最佳分子结构设置的醇进行比较。使用 MBO 的 ALD ZnO 薄膜表现出与 H 相当的工艺和材料性能₂ O-ALD 氧化锌。可以获得作为透明导电氧化物的ZnO薄膜，并评估基于醇-ALD工艺的薄膜晶体管的器件性能。

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Rational Molecular Design for Non-aqueous Atomic Layer Deposition of Zinc Oxide

Zinc oxide (ZnO) is a transparent wide band gap semiconductor material with various possible applications in form of thin films. Most previous studies on atomic layer deposition (ALD) of ZnO thin films utilized a few well-known processes with diethylzinc (DEZ) and counter-reactants such as H₂O and O₃. However, O₃ and H₂O reactants have relatively strong reactivity, so that they are not suitable for substrates sensitive to oxidation. Therefore, development of milder non-aqueous alternative ALD process for ZnO is highly desired. In this study, we introduce ALD of ZnO using alcohols with theoretically optimized molecular structure. To discover suitable alcohol reactants for ZnO ALD, reaction pathways and reactivity between various types of alcohol reactants with surface-ethyl groups were evaluated through density functional theory calculations. It was found that unsaturated allylic alcohols would have the lowest activation energy for ZnO ALD via an allylic rearrangement mechanism. Experimental, novel ALD processes for ZnO using DEZ with alcohol as oxygen sources are set up. Ethanol as a typical simple alcohol is compared to 2-methyl-3-buten-2-ol (MBO) as an alcohol with optimal molecular structure setup. ALD ZnO films using MBO showed processes and material properties comparable to those of H₂O-ALD ZnO. ZnO thin films as transparent conducting oxide could be obtained, and device performances of thin-film transistors based on alcohol-ALD processes are evaluated.

更新日期：2023-06-07

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