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Structural, Electronic, Mechanical, and Optical Properties of CsPbX3 (X=Cl, F) for Energy Storage and Hybrid Solar Cell Applications

Jalil Ur Rehman*, Huma Khalid, Muhammad Usman, M. Bilal Tahir, Abid Hussain

In this paper, two perovskite crystals, CsPbX₃(X=Cl, F), have investigated structural, optoelectronic, and elastic properties in detail using density functional theory-based CASTEP code. Estimated lattice parameters match very well with previous theoretical and experimental results. These materials have semiconducting properties, according to the estimated electronic structure profile. Pugh's criterion predicts the ductile/brittle of CsPbX₃ (X=Cl, F), and our estimated elastic constants satisfy the structural stability criterion. The dielectric functions demonstrate that real and imaginary parts of compounds have similar abilities to retain energy. Such characteristics make them ideal for solar cells and energy storage systems. At high photon energies, these materials also act as super luminous materials.