Pressure-induced structural, electronic, optical, and mechanical properties of lead-free GaGeX (X = Cl, Br and, I) perovskites: First-principles calculation.

Researchers are now focusing on inorganic halide-based cubic metal perovskites that are not toxic as they strive to commercialize optoelectronic products and solar cells derived from perovskites. This study explores the properties of new lead-free compounds, specifically GaGeX (where X = Cl, Br, and I), by executing first-principles Density Functional Theory (DFT) to analyze their optical, electronic, mechanical, and structural characteristics under pressure. Assessing the reliability of all compounds is done meticulously by applying the criteria of Born stability and calculating the formation energy.