Structural, Mechanical, and Thermoelectric Properties of Quaternary Heusler Compounds CuCoZrZ (Z = Sn, Pb): A First-Principles Investigation

The structural, mechanical, and thermoelectric properties of quaternary CuCoZrZ (Z = Sn, Pb) Heusler compounds are theoretically investigated. Both compounds are mechanically and dynamically stable. The indirect semiconductor bandgaps of 0.220 eV for CuCoZrSn and 0.197 eV for CuCoZrPb are observed using the Tran and Blaha-modified Becke-Johnson technique. The lattice thermal conductivities, calculated by the Slack approach, are 4.69 and 6.90 W mK-1 for CuCoZrSn and CuCoZrPb at 300 K, respectively. The relationship between thermoelectric properties and carrier concentration is studied using the BoltzTrap code. Both n- and p-type CuCoZrZ (Z = Sn, Pb) compounds exhibit high ZT values, making them promising thermoelectric materials. The structural, mechanical, and thermoelectric properties of quaternary CuCoZrZ (Z = Sn, Pb) Heusler compounds are theoretically investigated. Both compounds are indirect-bandgap semiconductors. The thermoelectric properties are calculated using the BoltzTrap code. Both n- and p-type CuCoZrZ (Z = Sn, Pb) compounds show high ZT values, making them promising thermoelectric materials.image (c) 2024 WILEY-VCH GmbH