Through Density functional theory and Boltzmann transport theory, the ideal strength, electronic structure, elastic constants and thermoelectric performance of cubic phase PbTe are investigated. When the compressive strain is applied, both band gap and Seebeck coefficient decrease, while the electrical conductivity, power factor, thermal conductivity and ZT increase. According to the ZT of PbTe, the thermoelectric performance of p type is superior to that of n type. The optimal ZT value of p type could reach 3.88 at 0.5% strain, while the optimal ZT value of n type could reach 3.05 at 2.0% strain. Compared to the thermoelectric performance without strain, the thermoelectric performance under strain could be significantly improved, indicating that the strain engineering could be an effective strategy to improve the thermoelectric performance of PbTe.

通过密度泛函理论和玻尔兹曼输运理论，研究了立方相PbTe的理想强度，电子结构，弹性常数和热电性能。当施加压缩应变时，带隙和塞贝克系数均减小，而电导率，功率因数，热导率和ZT均增大。根据PbTe的ZT，p型的热电性能优于n型。p型的最佳ZT值在0.5％应变下可达到3.88，而最佳ZT在2.0％应变下，n型值可以达到3.05。与无应变的热电性能相比，应变下的热电性能可以得到显着改善，这表明应变工程可能是提高PbTe热电性能的有效策略。