Manipulating Material Properties of Atomic Layer Deposited Oxide Thin Films by Electric Field: Experimental and Computational Design (ALDBIAS)

ALDBIAS项目遵循技术和基础科学目标。在技术方面，ALDBIAS的目标是通过施加电场（BIAS）在原子水平上定制材料特性来推进等离子体增强（PE）原子层沉积（ALD）。该项目的科学目标是深刻理解材料性质与影响氧化薄膜PEALD合成的因素之间的关系，包括有偏和无偏。ALDBIAS有望揭示外加电场对氧化材料生长过程的影响、材料致密化和结晶机理、空穴形成、混合和氧化复合材料的力学性能。将这些知识与pp1959联盟在氧化物固态现象方面的广泛专业知识相结合，对于设计具有定制性能的复合材料和在ALDBIAS中开发新的合成路线至关重要。相反，ALDBIAS的结果也有望影响联盟内其他项目的研究。PEALD仅允许通过等离子体参数的变化来有限地控制材料特性。相反，在ALD期间对衬底施加偏置扩展了物质操纵的可用自由度。在PEALD中，这种方法仍然是新颖的，并且可以在应用偏压控制的薄膜中取得重大进展。该技术不仅对光学应用，而且对高、低k介电介质和延长ALD势垒涂层的效率和寿命都有很高的价值。最终，要实现对PEALD生长层性能的最佳控制，需要在原子水平上详细了解其结构、形成机制及其对外部场的依赖。然而，由于层的复杂结构、复杂的形成机制和纳米尺度测量过程的困难，这些知识在实验上很难获得。因此，ALDBIAS的基本科学目标是结合实验和计算研究来解决这些问题。偏差影响PEALD过程的机制将在原子水平上使用越来越复杂的系统层次进行详细研究，从定义良好的晶体表面开始，推进到单组分和多组分非晶模型。这种简化的方法将有助于实验数据和计算机模拟结果之间的比较。本部分获得的结果将通过对缺陷、配体和反应物质的结构和机制以及膜内和界面上的附着力引起的膜应力机制的深刻原子理解，指导具有改进机械性能的PEALD涂层的合成。

The ALDBIAS project follows both technological and fundamental scientific objectives. On the technological side, ALDBIAS targets the advancement of plasma-enhanced (PE) atomic layer deposition (ALD) by applying an electric field (BIAS) to tailor the material properties at an atomic level. The scientific objective of the project is the profound understanding of relationships between material properties and factors influencing PEALD synthesis of thin oxide films, both with and without bias. ALDBIAS is expected to shed light on the influence of external electric field on the growth process of oxidic materials, mechanisms of material densification and crystallization, void formation, intermixing and mechanical properties of oxide composites. Combing this knowledge with the extensive expertise of the PP 1959 consortium in solid-state phenomena of oxides is essential for designing composite materials with tailored properties and for developing novel synthesis routes within ALDBIAS. Conversely, the results of ALDBIAS are also expected to impact research in other projects within the consortium. PEALD allows for only limited control of material properties by variation of plasma parameters. In contrast, applying bias to the substrate during ALD extends the available degrees of freedom in the manipulation of matter. In PEALD, this approach is still novel and significant advancement in thin films controlled by applying bias will be possible. This technology will be highly valuable not only for optical applications but also for high and low k dielectrics and to extend the efficiency and lifetime of ALD barrier coatings.Ultimately, achieving optimal control over the properties of PEALD grown layers requires a detailed knowledge of their structure, formation mechanisms and their dependence on external fields at an atomic level. However, such knowledge is difficult to access experimentally due to the complex structure of the layers, complicated formation mechanism and difficulties in measuring processes at the nanoscale. Therefore, the fundamental scientific objective of ALDBIAS is to target these questions combining both experimental and computational studies. The mechanisms in which bias influences PEALD process will be investigated in details at an atomic level using a hierarchy of systems with increasing complexity, starting with well-defined crystalline surfaces and advancing to single- and multicomponent amorphous models. This reductionist approach will facilitate comparison between experimental data and results of computer simulations. The results obtained in this part will guide the synthesis of PEALD coatings with improved mechanical properties by providing a profound atomistic understanding of the structure and mechanisms of void formation due to defects, ligands and reactive species and mechanism of film stress due to adhesion forces within film and at the interfaces.