DFT study of structural, electronic, and thermoelectric properties of Cs2PdX(X=Br2Be2Te2) compound

Materials science is based on the research of new materials with specific physical properties. In this work, we study a new family of lead-free halide perovskites Cs 2 PdX (X = Br 2 Be 2 Te 2 ) which crystallizes in the triclinic structure with formation energy equal to −26.99eV, this material in high temperature presents an important advance for thermoelectric applications. For this purpose, ab-initio calculations are executed to study the structural, electronic, and thermoelectric properties of the Cs2PdX (X = Br 2 Be 2 Te 2 ) compound. All calculations are performed using density functional theory (DFT) based on Quantum Espresso code. Generalized gradient approximations (GGA) of Perdew - Burke - Ernzerhof (PBE) have been adopted for the exchange correlation potential. The results obtained show that this material exhibits a band gap of 1.3 eV. Moreover, by using Boltzmann's theory, it was found that the figure of merit ZT is greater than 1 at a temperature of T = 1200 K. In fact, this work reveals that the Cs 2 PdX (X = Br 2 Be 2 Te 2 ) compound is an ideal candidate for thermoelectric applications.