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

ALDBIAS项目遵循技术和基本科学目标。在技术方面，ALDBIAS的目标是通过施加电场（BIAS）来在原子水平上定制材料特性，从而实现等离子体增强（PE）原子层沉积（ALD）的进步。该项目的科学目标是深刻理解材料特性与影响PEALD合成薄氧化物薄膜的因素之间的关系，无论是否有偏压。ALDBIAS有望揭示外电场对氧化物材料生长过程的影响，材料致密化和结晶化的机制，空隙的形成，混合和氧化物复合材料的力学性能。将这些知识与PP 1959财团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内开发新的合成路线至关重要。相反，ALDBIAS的结果也有望影响该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性质。相比之下，在ALD期间向衬底施加偏压扩展了物质操纵中的可用自由度。在PEALD中，这种方法仍然是新颖的，并且通过施加偏压来控制薄膜的显著进步将是可能的。这项技术将是非常有价值的，不仅为光学应用，但也为高和低k值，并延长ALD屏障涂层的效率和寿命。最终，实现PEALD生长层的性能的最佳控制需要详细的知识，其结构，形成机制和它们在原子水平上的外部场的依赖。然而，这些知识是很难获得实验由于复杂的层的结构，复杂的形成机制和测量过程中的困难，在纳米尺度。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。偏压影响PEALD过程的机制将在原子水平上使用复杂性不断增加的系统层次进行详细研究，从定义明确的结晶表面开始，并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、配体和反应性物质导致的空隙形成的结构和机制以及粘附力导致的薄膜应力机制提供深刻的原子论理解，指导具有改进机械性能的PEALD涂层的合成。薄膜和界面处。

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.