First-Principles Analysis of the Effects of Halogen Variation on the Properties of Lead-Free Novel Perovskites AlGeX₃ (X = F, Cl, Br, and I).

ABSTRACT: To commercialize optoelectronic products and perovskite-based solar cells, nontoxic inorganic cubic metal halide perovskites have gained popularity. This study presents the structural, mechanical, electronic, and optical properties of novel lead-free metal cubic halide perovskites AlGeX₃ (X = F, Cl, Br, and I) using the first-principles Density Functional Theory (DFT) approach. The verification of the mechanical stability of all compounds is conducted through Born stability criteria and formation energy. All of the compounds in the elastic investigations exhibit anisotropy, ductility, and elastic stability. The electronic band structures estimated by HSE06 and GGA-PBE functional demonstrate indirect to direct band gap transformation after substituting the halide F with the halid

SUBMITTER: Hasan MM 

PROVIDER: S-EPMC11340007 | biostudies-literature | 2024 Aug

REPOSITORIES: biostudies-literature