First-principle calculations to investigate structural, electronic, optical, thermodynamic, and thermoelectric properties of ABO3 (A=Cs, Rb and B= Ta, Nb) compounds

• DOI: 10.1007/s42247-021-00324-0
• Publication Date: 2021-11-08T12:02:51Z
• Authors: Saadi Berri; Nadir Bouarissa
• Keywords: 01 natural sciences; 7. Clean energy; 0104 chemical sciences

In this study, the structural, optoelectronic, thermodynamic, and thermoelectric properties of ABO3 (A=Cs, Rb and B= Ta, Nb) perovskite alloy are predicted. The full potential-linearized augmented plane wave (FP-LAPW) method is used within density functional theory (DFT). The calculated structural parameters of the title compounds are in excellent agreement with the available theoretical data. Moreover, the optical properties of the material in question are also examined and discussed. Based on the quasi-harmonic Debye model, the thermodynamic properties of the material in question have been predicted taking into account of the lattice vibrations. The change in the thermoelectric properties of the alloys of interest has been obtained using the BoltzTraP code. The electronic thermal conductivities (k/τ), Seebeck coefficients (S), power factors (PF), and electrical conductivities (σ/τ) have been calculated. The obtained calculation regarding the ZT merit factors is near 1 at room temperature, indicating that ABO3 (X=Cs, Rb and B= Ta, Nb) is a good candidate for thermoelectric applications at high and low temperatures.