Abstract
In recent years, lead-free double perovskites have been found tremendously advantageous due to their unique optoelectronic and environmentally benign photovoltaic characteristics. Herein, we have explored optical, thermoelectric, and thermodynamical properties of Tl2TiX6 (where X = Cl, Br, I) using modified Becke and Johnson exchange potential. The calculated value of the Goldschmidt tolerance factor in the range 0.90-1.04 demonstrates the structurally stable cubic phase of our materials. Moreover, the negative value of formation energy together with positive phonon dispersion further reinforces the thermodynamically stable nature of the crystal structures. Further, a decrease in calculated bandgaps of Tl2TiCl6 (2.99 eV) was observed in Tl2TiBr6 (2.26 eV) and Tl2TiI6 (1.42 eV), obtained by changing Cl with Br and I anions, respectively. The first absorption bands 413 nm-310 nm for Tl2TiCl6, 496 nm-400 nm for Tl2TiBr6, and 775 nm-496 nm for Tl2TiI6 increase the potential of studied compounds for solar cells, and optoelectronic applications. In the end, the transport properties were examined based on Boltzmann transport theory via BoltzTrap code. Moreover, the reasonably high values of figure of merits (0.76 and 0.75) measured at room temperature further authenticate their utilization as thermoelectric generators.