Screening the geometrical, thermodynamic, mechanical, and bond population characteristics of inorganic halide perovskites AgSrX3 (X=Cl Br, I) for photovoltaic applications: A DFT insight

초록

Halide perovskites have gained significant focus in diverse fields because of their flexible chemistry and remarkable ionic conductivity. Herein, the geometrical, electronic, mechanical, thermodynamic, and bond population characteristics of AgSrX3 (X = Cl, Br, and I) inorganic halide perovskites were investigated using DFT within CASTEP framework by considering HSE03 functional. Structural optimization reveals well-defined cubic symmetry with space group Pm-3m [221], and negative formation energy values confirmed their thermodynamic stability. The calculated band gaps are 2.81 eV for AgSrCl3, 2.14 eV for AgSrBr3, and 1.21 eV for AgSrI3, indicating their semiconductor behavior. DOS reveals that valence bands are primarily influenced by the Agd orbitals and p orbitals of the halide's ions. The elastic constants (C11, C12, and C44) satisfy the Born stability criteria, confirmed their mechanical stability. The results of the derived bulk (B), shear (G), and Young's (Y) moduli, along with Poisson's ratios (nu) illustrates the ductile character. Furthermore, bond population, Mulliken, and Hirshfeld charges analyses indicating more localized electron density, with Mulliken predicts higher partial charges. Confidently, these AgSrX3 (X = Cl, Br, and I) halide perovskites have promising feasibility for advanced photovoltaic applications.

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