Garmroudi Fabian, Di Cataldo Simone, Parzer Michael, Coulter Jennifer, Iwasaki Yutaka, Grasser Matthias, Stockinger Simon, Pázmán Stephan, Witzmann Sandra, Riss Alexander, Michor Herwig, Podloucky Raimund, Khmelevskyi Sergii, Georges Antoine, Held Karsten, Mori Takao, Bauer Ernst, Pustogow Andrej
Institute of Solid State Physics, TU Wien, 1040 Vienna, Austria.
Materials Physics Applications-Quantum, Los Alamos National Laboratory, Los Alamos, NM 87545, USA.
Sci Adv. 2025 Aug;11(31):eadv7113. doi: 10.1126/sciadv.adv7113. Epub 2025 Aug 1.
Traditional thermoelectric materials rely on low thermal conductivity to enhance their efficiency but suffer from inherently limited power factors. Innovative pathways to optimize electronic transport are thus crucial. Here, we achieve ultrahigh power factors in NiGe-based systems through an unconventional thermoelectric materials design principle. When overlapping flat and dispersive bands are engineered to the Fermi level, charge carriers can undergo intense interband scattering, yielding an energy filtering effect similar to what has long been predicted in certain nanostructured materials. Via a multistep DFT-based screening method developed here, we find a family of L1-ordered binary compounds with ultrahigh power factors up to 11 mW m K near room temperature, which are driven by an intrinsic phonon-mediated energy filtering mechanism. Our comprehensive experimental and theoretical study of these intriguing materials paves the way for understanding and designing high-performance scattering-tuned metallic thermoelectrics.
传统热电材料依靠低导热率来提高其效率，但功率因数存在固有局限。因此，优化电子输运的创新途径至关重要。在此，我们通过一种非常规的热电材料设计原则，在基于NiGe的体系中实现了超高功率因数。当将重叠的平带和色散带设计到费米能级时，电荷载流子会经历强烈的带间散射，产生一种类似于长期以来在某些纳米结构材料中所预测的能量过滤效应。通过这里开发的基于密度泛函理论（DFT）的多步筛选方法，我们发现了一族L1有序二元化合物，在室温附近功率因数高达11 mW m⁻¹ K⁻²，这是由一种本征声子介导的能量过滤机制驱动的。我们对这些有趣材料进行的全面实验和理论研究，为理解和设计高性能散射调谐金属热电材料铺平了道路。
