铜基钒酸盐CuVO3的反常热输运与高热电性能
Anomalous thermal transport and high thermoelectric performance of Cu-based vanadate CuVO3
AI总结：
本研究通过第一性原理计算发现CuVO3具有波状隧穿导致的反常低晶格热导率和高功率因子，实现了高达1.39的ZT值，优于多数铜基热电材料，为环保热电应用提供新候选。
摘要：
热电（TE）转换技术能够将热能转化为电能，对可持续能源解决方案至关重要。许多有前景的热电材料含有稀有或有毒元素，因此开发经济高效且环保的高性能热电材料十分紧迫。在此，我们通过第一性原理计算探索了过渡金属钒酸盐CuVO3的热输运和热电性质。基于热传导统一理论，我们揭示了CuVO3中的分级热输运特征，其中波状隧穿对晶格热导率（κl）有显著贡献，并导致κl出现反常的弱温度依赖性。这主要归因于Cu-O和V-O键的异质性导致的复杂声子能带结构。同时，我们报告了在空穴掺杂的CuVO3中实现了5.45 mW K-2 m-1的高功率因子，这源于高电导率和由价带边缘附近的多谷和大的电子态密度所促成的大塞贝克系数。令人印象深刻的是，低的κl和高功率因子使p型CuVO3的ZT高达1.39，且在300至600 K范围内平均ZT优异，超过1.0，优于大多数已报道的铜基热电材料。我们的发现表明，CuVO3化合物是创新热电设备中能量转换应用的有前景的候选材料。
英文摘要：
Thermoelectric (TE) conversion technology, capable of transforming heat into electricity, is critical for sustainable energy solutions. Many promising TE materials contain rare or toxic elements, so the development of cost-effective and eco-friendly high-performance TE materials is highly urgent. Herein, we explore the thermal transport and TE properties of transition metal vanadate CuVO3 by using first-principles calculation. On the basis of unified theory of heat conduction, we uncover the hierarchical thermal transport feature in CuVO3, where wave-like tunneling makes a significant contribution to the lattice thermal conductivity (\k{appa}l) and result in the anomalously weak temperature dependence of \k{appa}l. This is primarily attributable to the complex phononic band structure caused by the heterogeneity of Cu-O and V-O bonds. Simultaneously, we report a high power factor of 5.45 mW K-2 m-1 realized in hole-doped CuVO3, which arises from a high electrical conductivity and a large Seebeck coefficient enabled by the multiple valleys and large electronic density of states near the valence band edge. Impressively, the low \k{appa}l and the high power factor make p-typed CuVO3 have ZT of up to 1.39, with the excellent average ZT above 1.0 from 300 to 600 K, which is superior to most reported Cu-based TE materials. Our findings suggest that CuVO3 compound is promising candidate for energy conversion applications in innovative TE devices.
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