Supplementary information file for article: 'The impact of tilt grain boundaries on the thermal transport in perovskite SrTiO3 layered nanostructures.'|热电材料数据集|纳米结构热传输数据集

Supplementary information file for article: 'The impact of tilt grain boundaries on the thermal transport in perovskite SrTiO3 layered nanostructures.' Abstract: Thermal management at solid interfaces presents a technological challenge for modern thermoelectric power generation. Here, we define a computational protocol to identify nanoscale structural features that can facilitate thermal transport in technologically important nanostructured materials. We consider the highly promising thermoelectric material, SrTiO3, where tilt grain boundaries lower thermal conductivity. The magnitude of the reduction is shown to depend on compositional and structural arrangements at the solid interface. Quantitative analysis indicates that layered nanostructures less than 10 nm will be required to significantly reduce the thermal conductivity below the bulk value, and it will be virtually independent of temperature for films less than 2 nm depending on the orientation with a reduction of thermal transport up to 75%. At the nanoscale, the vibrational response of nanostructures shows concerted vibrations between the grain boundary and inter-boundary regions. As the grain boundary acts markedly as a phonon quencher, we predict that any manipulation of nanostructures to further reduce thermal conductivity will be more beneficial if applied to the inter-boundary region. Our findings may be applied more widely to benefit other technological applications where efficient thermal transport is important.

文章《倾斜晶界对钙钛矿SrTiO3层状纳米结构中热传输的影响》的补充信息文件摘要：在固体界面处的热管理对现代热电发电技术构成一项技术挑战。在此，我们制定了一种计算协议，以识别纳米尺度结构特征，这些特征可促进在技术重要纳米结构材料中的热传输。我们考虑了具有高度应用前景的热电材料SrTiO3，其中倾斜晶界降低了热导率。这种降低的幅度被发现取决于固体界面处的组成和结构排列。定量分析表明，小于10纳米的层状纳米结构将需要显著降低热导率至体相值以下，并且对于小于2纳米的薄膜，其热导率将几乎不受温度影响，具体取决于取向，热传输降低可达75%。在纳米尺度上，纳米结构的振动响应表现出晶界与晶界间区域协同振动。由于晶界作为声子淬火剂的作用显著，我们预测，任何旨在进一步降低热导率的纳米结构操纵，如果应用于晶界间区域，将更为有益。我们的发现可能被更广泛地应用于其他技术应用，在这些应用中，高效的热传输至关重要。