Affiliation:
1. School of Liberal Arts and Sciences North China Institute of Aerospace Engineering Langfang 065000 P. R. China
2. School of Science Shenyang University of Technology Shenyang 110870 P. R. China
3. College of Materials Engineering North China Institute of Aerospace Engineering Langfang 065000 P. R. China
4. School of Material Sciences and Engineering Hebei University of Technology Tianjin 300130 P. R. China
Abstract
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.
Funder
National Natural Science Foundation of China