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Investigation of the lead-free double perovskites Cs2AgSbX6 (X= Cl, Br, I) for optoelectronic and thermoelectric applications

Perovskite compounds have the potential to harvest solar energy as well as exploit the thermoelectric potential of a number of available materials. Here, we present the electronic, structural, thermoelectric, and optical properties of Cs2AgSbX6 (X = Cl, Br, I) perovskite with the help of the density functional theory (DFT). The WC-GGA approximation was used to calculate the structural parameters. All these compounds crystalize in a cubic unit cell with lattice constant increasing from 10.65 Å (Cl) to 11.14 Å (Br) to 11.86 Å (I). The mBJ-functional shows a semiconducting nature for these compounds with an indirect band gap lying at the L-X symmetry points. The optical conductivity and absorption coefficient show their peaks in the ultraviolet region, moving towards a lower energy range by inserting large size anion. The band gap of these compounds (2.08, 1.37, 0.64 eV) indicates their potential in single and multijunction solar cells. The value of refractive index at zero energy was evaluated to be 3.1, 2.2, and 1.97 for Cs2AgSbCl6, Cs2AgSbBr6 and Cs2AgSbI6. Effective mass of electrons is smaller than those of holes resulting in higher carrier mobility for electrons. The Seebeck coefficient, power factor, and the figure of merit were computed using the BoltzTrap code. The negative temperature coefficient of resistivity also supports the semiconductor nature of these compounds. The high electrical, small thermal conductivity, positive Seebeck coefficient, and the optimum figure of merit make these compounds suitable for thermoelectric applications.