Design Principles and Computational Search for Topological Thermoelectrics

Conventional metals, insulators, and semimetals are fundamentally limited in terms of their thermoelectric performance. Topological materials offer certain features - including their topologically protected band touching points and electron-hole degenerate lowest Landau level - that allow them to circumvent these constraints, and potentially to form the basis for thermoelectric devices with unprecedented efficiency. Motivated by previous studies^[1-3], we summarize optimal design principles for selecting materials that maximize thermoelectric efficiency, with the goal of achieving large figure of merit zT. We use these optimal design principles to design and implement a high-throughput database search for topological semimetals that are promising as thermoelectrics. In addition to highlighting a number of materials that are already known to have large magnetothermoelectric effects, our search uncovers twelve additional materials that are especially promising for near-future experiments^[4].

References:

 

[1] Skinner, B.; Fu, L. Large, Nonsaturating Thermopower in a Quantizing Magnetic Field. Sci. Adv. 2018, 4 (5), eaat2621. https://doi.org/10.1126/sciadv.aat2621.

 

[2] Kozii, V.; Skinner, B.; Fu, L. Thermoelectric Hall Conductivity and Figure of Merit in Dirac/Weyl Materials. Phys. Rev. B 2019, 99 (15), 155123. https://doi.org/10.1103/PhysRevB.99.155123.

 

[3] Chakraborty, P.; Hui, A.; Bednik, G.; Skinner, B. Magnetothermopower of Nodal-Line Semimetals. PRX Energy 2024, 3 (2), 023007. https://doi.org/10.1103/PRXEnergy.3.023007.

 

[4] Skinner, B.; Chakraborty, P.; Scales, J.; Heremans, J. P. Design Principles for Topological Thermoelectrics. arXiv September 29, 2025. https://doi.org/10.48550/arXiv.2509.25371.