Thermoelectric properties of Topological Weyl Semimetal Cu$_2$ZnGeTe$_4$

Abstract

The exploration of topological quantum materials for thermoelectric (TE) applications offers an opportunity to combine nontrivial electronic topology with efficient energy conversion. Topological semimetals (TSMs), including Dirac, Weyl, and nodal-line systems, can exhibit favourable transport properties arising from the coexistence of dispersive and relatively flat bands near the Fermi level (E_F). However, their gapless electronic structure can also suppress thermopower and enhance electronic thermal conductivity, limiting the overall TE performance. Here, we combine first-principles calculations and transport measurements to investigate Cu2ZnGeTe4 as a lattice-tunable platform connecting thermoelectric and topological electronic phases. At the experimentally measured lattice parameters, Cu2ZnGeTe4 is a narrow-gap semiconductor with a calculated band gap of approximately 0.067 eV and a maximum calculated ZT of approximately 1. Experimentally, the compound exhibits p-type semiconducting behavior and low lattice thermal conductivity, yielding a ZT of approximately 0.14 at 623 K and reproducing the calculated temperature-dependent transport trends. Upon lattice expansion, first-principles calculations predict band inversion and a transition to a Weyl-semimetallic phase with Weyl nodes of opposite chirality and topological surface states. Although this phase exhibits enhanced electrical conductivity and a high power factor, its maximum ZT of approximately 0.36 remains lower than that of the semiconducting phase because of concomitant increases in electronic and lattice thermal conductivities. Isovalent Sn substitution at the Ge site reproduces the essential electronic features of the expanded phase, providing a possible chemical route toward the predicted topologically nontrivial state.