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首页> 外文期刊>The journal of physical chemistry, B. Condensed matter, materials, surfaces, interfaces & biophysical >Chemical Stabilization and Improved Thermal Resilience of Molecular Arrangements: Possible Formation of a Surface Network of Bonds by Multiple Pulse Atomic Layer Deposition
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Chemical Stabilization and Improved Thermal Resilience of Molecular Arrangements: Possible Formation of a Surface Network of Bonds by Multiple Pulse Atomic Layer Deposition

机译：化学稳定和分子排列的改进的热回弹性：可能通过多次脉冲原子层沉积形成键的表面网络

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摘要

In this work, we make use of an atomic layer deposition (ALD) surface reaction based on trimethyl-aluminum (TMA) and water to modify O—H terminated self-assembled layers of octadecylphosphonic acid (OPA). The structural modifications were investigated by X-ray reflectivity, X-ray diffraction, and atomic force microscopy. We observed a significant improvement in the thermal stability of ALD-modified molecules, with the existence of a supramolecular packing structure up to 500 °C. Following the experimental observations, density functional theory (DFT) calculations indicate the possibility of formation of a covalent network with aluminum atoms connecting OPA molecules at terrace surfaces. Chemical stability is also achieved on top of such a composite surface, inhibiting further ALD oxide deposition. On the other hand, in the terrace edges, where the covalent array is discontinued, the chemical conditions allow for oxide growth. Analysis of the DFT results on band structure and density of states of modified OPA molecules suggests that besides the observed thermal resilience, the dielectric character of OPA layers is preserved. This new ALD-modified OPA composite is potentially suitable for applications such as dielectric layers in organic devices, where better thermal performance is required.
机译：在这项工作中，我们利用基于三甲基铝（TMA）和水的原子层沉积（ALD）表面反应来改性十八烷基膦酸（OPA）的OH终止自组装层。通过X射线反射率，X射线衍射和原子力显微镜研究了结构修饰。我们观察到，存在高达500°C的超分子堆积结构，ALD修饰分子的热稳定性有了显着改善。根据实验观察结果，密度泛函理论（DFT）计算表明，与铝原子在平台表面连接OPA分子形成共价网络的可能性。在这种复合材料表面的顶部也实现了化学稳定性，从而抑制了进一步的ALD氧化物沉积。另一方面，在共价阵列不连续的平台边缘，化学条件允许氧化物生长。 DFT结果对改性OPA分子的能带结构和状态密度的分析表明，除了观察到的热弹性外，还保留了OPA层的介电特性。这种新型的ALD改性OPA复合材料潜在地适合于需要更高热性能的应用，例如有机设备中的介电层。

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