Towards efficient RuO2 thermoelectric thin films through utilizing a quantum design approach

RuO 2（金红石结构）由于其有趣的输运性质而具有热电应用的潜力。这项工作的目的是关联的组成，结构和输运性质的RuO 2和RuO 2合金与Nb，Pd，和镧系元素。使用从头计算，我们将探测所有的镧系元素作为可能的合金元素的RuO 2的相稳定性，塞贝克系数，和导电性的影响。基于这种量子设计方法，我们将确定一个合适的镧系元素和实验测试这个设计方案。我们的实验策略是通过组合溅射和化学成分，结构，形态，以及键合分析，然后合成均匀的薄膜塞贝克系数，热导率和电导率测量调查一个大的组成范围。RuO 2纳米棒可以通过反应溅射形成，在这里，我们将探讨合金化对纳米棒形成的作用，从而传输性能。我们还将进行从头算分子动力学模拟以及Ru-O2-Ar放电的等离子体化学和能量学研究，以探索潜在的原子尺度机制。因此，两条路线，以增加的优值为RuO 2基薄膜将遵循：（i）通过合金化的量子限制效应和（ii）增强声子散射的纳米棒的形成。

RuO2 (rutile structure) exhibits a potential for thermoelectric applications due to its interesting transport properties. The objective of this work is to correlate composition, structure, and transport properties for RuO2 and RuO2 alloyed with Nb, Pd, and a lanthanide. Using ab initio calculations, we will probe the effect of all lanthanides as possible alloying elements for RuO2, on phase stability, Seebeck coefficient, and electrical conductivity thereof. Based on this quantum design approach, we will identify a suitable lanthanide and test this design proposal experimentally. Our experimental strategy is to investigate a large compositional range by combinatorial sputtering and analysis of chemical composition, structure, morphology, as well as bonding and then synthesize homogeneous thin films for Seebeck coefficient, thermal and electrical conductivity measurements. RuO2 nanorods can be formed by reactive sputtering and here we will explore the role of alloying on nanorod formation and hence transport properties. We will also carry out ab initio molecular dynamics simulations as well as plasma chemistry and energetics investigations of Ru-O2-Ar discharge to explore the underlying atomic-scale mechanisms. Hence, two routes to increase the figure of merit for RuO2 based thin films will be followed: (i) quantum confinement effects by alloying and (ii) enhanced phonon scattering by nanorod formation.