Abstract
The double perovskite halides are practically superior materials for solar cells and renewable energy. Presently, the Tl2PdX6 (X = Cl, Br, I) are addressed for renewable energy. The tolerance factor and phonon dispersion band structures are computed to show the atomic compatibility in structure and thermodynamic stability of crystal lattice. The computed band gaps are 2.14, 1.50, and 0.80 eV for Tl2PdCl6, Tl2PdBr6, and Tl2PdI6, respectively. The absorptions bands of 359 to 459 nm, 460 to 688 nm, and 620 to 1240 nm are innovative for solar cells and infrared sensors. Thermoelectric behavior is explained in the temperature range 100 to 400 K. The power factor and figure of merit (ZT) at room temperature (0.710, 0.73, 0.732) determine outstanding thermoelectric performance. The literature of studied compounds is present; however, the family of vacancy ordered double perovskites is rich.