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The structural, electrical, optical, and mechanical characteristics of thelead-free halide double perovskites Cs2NaTlX6 X = F, Cl, Br are calculated byutilizing PBE functional within generalized gradient approximation GGA underthe context of density functional theory DFT.The structural properties such aslattice parameter, cell volume, total energy, bulk modulus, pressurederivative, and tolerance factor are computed at equilibrium.The electronicdensity of states reveals the semiconducting nature of the compound and theband structure exhibits the nature of the band gap to be direct.HSE06functional is introduced to correct the underestimated band gap as obtained inthe GGA-PBE functional.The real and imaginary components of the dielectricfunction, absorption coefficient, energy loss function, reflectivity,refractive index, and extinction coefficient are analyzed and explained byelectronic structures.

First-principles Studies on Structural, Electronic, Optical and  Mechanical Properties of Inorganic CS2NaTlX6 (X = F, Cl, Br) Double Halide  Perovskites