2017/08/31 by Guangzong Xing, Jifeng Sun, Yuwei Li +3 · 2 citations
Materials Science · Physics and Astronomy · #Advanced Thermodynamics and Statistical Mechanics #Advanced Thermoelectric Materials and Devices #Heusler alloys: electronic and magnetic properties #cond-mat.mtrl-sci
paper · pdf · doi:10.1103/physrevmaterials.1.065405
published as Phys. Rev. Materials 1, 065405 (2017)
arxiv created 2017/09/29 · openalex publication_date 2017/11/17 · arxiv updated 2017/11/22 · openalex created_date 2025/10/10 · openalex updated_date 2026/08/01
We introduce a simple but efficient electronic fitness function (EFF) that describes the electronic aspect of the thermoelectric performance. This EFF finds materials that overcome the inverse relationship between σ and S based on the complexity of the electronic structures regardless of specific origin (e.g., isosurface corrugation, valley degeneracy, heavy-light bands mixture, valley anisotropy or reduced dimensionality). This function is well suited for application in high throughput screening. We applied this function to 75 different thermoelectric and potential thermoelectric materials including full- and half-Heuslers, binary semiconductors and Zintl phases. We find an efficient screening using this transport function. The EFF identifies known high performance p- and n-type Zintl phases and half-Heuslers. In addition, we find some previously unstudied phases with superior EFF.