DFT calculations on physical properties of the lead-free halide-based double perovskite compound Cs2CdZnCl6

Lead-free halide double perovskite materials have recently attracted considerable interest from the scientific community due to their vast potential in optoelectronic applications without toxicity issues. Herein, we report a new lead-free halide double perovskite, namely Cs2CdZnCl6, based on DFT calculations. We found that Cs2CdZnCl6 is mechanically stable in the cubic nonmagnetic phase. The Electronic band structure calculations revealed that this compound exhibits a direct semiconductor band gap of 1.43 eV. The dielectric function ε, reflectivity R, refractive index n, absorption coefficient α, and optical conductivity σ are analyzed up to 13.0 eV. Furthermore, it is found that the studied compound has a significant photoresponse in the ultraviolet light region. Finally, the findings suggest that Cs2CdZnCl6 is a promising material for optoelectronic applications. •A new lead-free halide-based double perovskite compound Cs2CdZnCl6 has been proposed.•The crystal structure and stabilities of the considered material are completely explored.•Cs2CdZnCl6 exhibits a semiconducting nature with a direct band gap of 1.43 eV.•Good optical responses in the ultraviolet light region have been observed.•Cs2CdZnCl6 can be a promising material for optoelectronic devices.