Transition metal-based halides double Cs2ZSbX6 (Z = Ag, Cu, and X = Cl, Br, I) perovskites: A mechanically stable and highly absorptive materials for photovoltaic devices

Cs(2)ZSbX(6) (Z = Ag, Cu, and X = Cl, Br, I) are promising materials for photovoltaic applications based on their electronic and optical properties, whereas their suitable bandgap inspires us to move towards other substitutions. In the present investigation, when substitute Z with Ag and Cu, and X with Cl, Br, and I; the results suggested that these types of double perovskites have low bandgap and high absorption. The massive density of states and optical properties such as high dielectric constant of about 5.33 and 6.30 for Cs2AgSbI6 and Cs2CuSbI6 respectively, accepted these materials as a highly applicable double perovskite compounds. The large bulk modulus and maximum tolerance factor of Cs2CuSbCl6 among all six compounds make it an extremely reliable compound from structural stability standards. The obtained result shows that these materials are optically active in the visible and ultraviolet regions inclusive of ductile therefore they can be productively utilized for optoelectronic devices. The electronic transport properties have been calculated within the constant relaxation time approximation. Seebeck coefficient is noted to decreasing with increasing temperature and figure of merits are increasing with increasing temperature at a given electron and hole concentration (10(18)-10(21) cm(-)3). The figure of merit signifies that these materials may also be used as thermoelectric devices. These computational observations hereby are of paramount importance for future integrated applications.