First-principles study of lead-free double perovskites Ga2PdX6 (X = Cl, Br, and I) for solar cells and renewable energy

The double perovskites are promising for solar cells and other optoelectronic applications. In this article, the optoelectronic, transport characteristics of new double perovskites Ca2PdCl6, Ca2PdBr6, and Ca2PdI6 are addressed. The structural and thermodynamic stabilities have been addressed by tolerance factor, and positive frequency of phonon dispersion. The reported band gaps are 2.05 eV, 1.60 eV and 0.80 eV which increases their performance for solar cells. The Ca2PdBr6 is ideal for visible light solar cells with absorption band 400 nm-620 nm. The optical properties analyzed by dielectric constants, polarization, absorption of light, and optical losses. Thermoelectric characteristics has been explained by figure of merit (ZT) in terms of chemical potential, and kelvin temperature. The room temperature ZT (0.77, 0.76, 0.75) for Ga2PdX6 (X = Cl, Br, I) make them potential for thermoelectric applications. (C) 2021 The Author(s). Published by Elsevier B.V.

Automated summary

This article discusses the optoelectronic and transport characteristics of new double perovskites Ca2PdCl6, Ca2PdBr6, and Ca2PdI6, and their potential for solar cells and thermoelectric applications. By analyzing the structural stability, band gaps, optical properties, and thermoelectric characteristics, the promising future applications of these materials are confirmed.