Theoretical Investigation of Lead Perovskite PbXO3 (X = Ti, Zr, and Hf) for Potential Thermoelectric Applications: Hybrid-DFT Approach

We explore the structural, electronic, mechanical, thermodynamic, and thermoelectric properties of lead perovskite PbXO3(X = Ti, Zr, and Hf) by using density functional theory (DFT). Our calculated results are in good agreement with the available experimental data, especially the lattice parameter and the electronic profile. PbXO3 meets the necessary and sufficient Born criteria to prove mechanical stability. The thermal stabilities were tested by performing the molecular dynamics simulation with canonical (nVT) ensemble. In this work, we report the nature of the energy band structure (direct/indirect) which is a key in deriving the electron part of thermoelectric properties. The calculated thermoelectric efficiency is ZT > 0.5 at T > 800 K, suggesting that these materials are potential thermoelectric materials able to operate at high temperature.