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A Self-Independent Binary-Sublattice Construction in Cu2Se Thermoelectric Materials
Advanced Functional Materials ( IF 18.5 ) Pub Date : 2023-07-08 , DOI: 10.1002/adfm.202304663 Huijuan Zhao 1, 2 , Haihua Hu 3 , Jing‐Wei Li 3 , Jing‐Feng Li 3 , Jing Zhu 1, 2
Advanced Functional Materials ( IF 18.5 ) Pub Date : 2023-07-08 , DOI: 10.1002/adfm.202304663 Huijuan Zhao 1, 2 , Haihua Hu 3 , Jing‐Wei Li 3 , Jing‐Feng Li 3 , Jing Zhu 1, 2
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The atomic-scale structure of cuprous selenide room temperature phase (α-Cu2Se), which plays an important role in understanding the mechanism of its high thermoelectric performance, is still not fully determined. Here, direct observation with atomic-scale resolution is realized to reveal the fine structure of α-Cu2Se via spherical-aberration-corrected scanning transmission electron microscopy. It is observed to be an interesting self-independent binary-sublattice construction for Cu and Se in α-Cu2Se, respectively, which shows a variety of ordered copper fluctuation structures are embedded in a rigid pseudo-cubic Se sublattice. Ordering of Cu uses a variety of configurations with little energy difference, forming considerable amounts of “boundaries,” which may lead to ultrastrong phonon scattering. Furthermore, density functional theory calculations indicate that the electronic structures are mainly determined by the rigid Se face-centered cubic sublattice and not sensitive to the various copper fluctuations, which may guarantee the electron transfers with large carrier mobility. The self-independent binary-sublattice construction is speculated to enhance phonon scattering while still maintaining good electrical transport property. This study provides new critical information for further understanding the possible correlation between the specific structure and thermoelectric performance of α-Cu2Se, as well as designing new thermoelectric materials.
中文翻译：
Cu2Se 热电材料中自独立的二元亚晶格结构
硒化亚铜室温相（α-Cu 2 Se）的原子尺度结构对于理解其高热电性能的机制起着重要作用，但尚未完全确定。在这里，实现了原子尺度分辨率的直接观察，通过球差校正扫描透射电子显微镜揭示了α-Cu 2 Se的精细结构。α-Cu 2 Se中的 Cu 和 Se 分别被观察到是一种有趣的自独立二元亚晶格结构，这表明多种有序的铜涨落结构嵌入在刚性的伪立方 Se 亚晶格中。Cu的有序化使用多种能量差异很小的配置，形成大量的“边界”，这可能导致超强的声子散射。此外，密度泛函理论计算表明，电子结构主要由刚性Se面心立方亚晶格决定，对各种铜涨落不敏感，这可以保证电子传输具有大的载流子迁移率。据推测，自独立的二元亚晶格结构可以增强声子散射，同时仍保持良好的电传输性能。该研究为进一步了解α-Cu 2 Se的特定结构与热电性能之间可能的相关性以及设计新型热电材料提供了新的关键信息。
更新日期：2023-07-08
中文翻译：
Cu2Se 热电材料中自独立的二元亚晶格结构
硒化亚铜室温相（α-Cu 2 Se）的原子尺度结构对于理解其高热电性能的机制起着重要作用，但尚未完全确定。在这里，实现了原子尺度分辨率的直接观察，通过球差校正扫描透射电子显微镜揭示了α-Cu 2 Se的精细结构。α-Cu 2 Se中的 Cu 和 Se 分别被观察到是一种有趣的自独立二元亚晶格结构，这表明多种有序的铜涨落结构嵌入在刚性的伪立方 Se 亚晶格中。Cu的有序化使用多种能量差异很小的配置，形成大量的“边界”，这可能导致超强的声子散射。此外，密度泛函理论计算表明，电子结构主要由刚性Se面心立方亚晶格决定，对各种铜涨落不敏感，这可以保证电子传输具有大的载流子迁移率。据推测，自独立的二元亚晶格结构可以增强声子散射，同时仍保持良好的电传输性能。该研究为进一步了解α-Cu 2 Se的特定结构与热电性能之间可能的相关性以及设计新型热电材料提供了新的关键信息。
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