Topological Materials for Thermoelectric Applications

Topological insulators and topological semimetals have potential important application in thermoelectric technology. Here, I will present density functional theory (DFT) simulations of transport properties in lanthanum monopnictides LaP and LaAs, and show that strain engineering can substantially improve their figure of merit ZT values for high-temperature thermoelectric applications. I will also discuss families of type-II Weyl semimetals that exhibit large anisotropic in-plane Seebeck coefficients. Our DFT calculations predict that electron doping these materials to ~0.2 eV higher could lead to the largest ever reported transverse thermoelectric response. Finally, I will discuss machine learning prediction of lattice thermal conductivity. Several compounds are predicted to exhibit ultra-low lattice thermal conductivity (< 1W/mK), some of which are also promising low-temperature thermoelectric materials.