Large Transverse and Longitudinal Magneto‐Thermoelectric Effect in Polycrystalline Nodal‐Line Semimetal Mg3Bi2

Abstract

Topological semimetals provide new opportunities for exploring novel thermoelectric phenomena, owing to their exotic and nontrivial electronic structure topology around the Fermi surface. Herein, the discovery of large transverse and longitudinal magneto-thermoelectric (MTE) effects in Mg3 Bi2 is reported and predicted to be a type-II nodal-line semimetal in the absence of spin-orbit coupling (SOC). The maximum transverse power factor is 2182 μW m-1 K-2 at 13.5 K and 6 Tesla. The longitudinal power factor reaches up to 3043 μW m-1 K-2 , which is 20 times higher than that in a zero-strength magnetic field and is also comparable to state-of-the-art MTE materials. By compensating the Mg loss in Mg-rich conditions for tuning the carrier concentration close to intrinsic state, the sample fabricated in this study exhibits a large linear non-saturating magnetoresistance of 940% under a field of 14 Tesla. Using density functional calculations, the authors attribute the underlying mechanism to the parent linear-dispersed nodal-line electronic structure without SOC and the anisotropic Fermi surface shape with SOC, highlighting the essential role of high carrier mobility and open electron orbits in the moment space. This work offers a new avenue toward highly efficient MTE materials through defect engineering in polycrystalline topological semimetals.