Exploring the Highly Stable Lead-Free Halide Perovskite Mg3PI3 for Next-Generation Solar Cells

Inorganic perovskite materials, known for their exceptional structural, optical, electronic and mechanical properties, have gained considerable interest in solar technology. By using first-principles DFT calculations, this study investigates the structural, mechanical, electronic and optical properties of the [Formula: see text] perovskite. Results confirm its mechanical stability, ductility and elastic anisotropy. Band structure and PDOS analysis reveal its semiconductor nature with a direct bandgap of 0.377 (0.98)[Formula: see text]eV at the [Formula: see text] point using the PBE (HSE) function, making it suitable for infrared photodetection. Although its low bandgap limits application in visible-light solar cells, strategies like doping or strain engineering could broaden its utility. Optical analysis highlights a strong absorption peak near 25[Formula: see text]eV and a dielectric constant with significant peaks in the photon energy range relevant to solar cells. Electron charge density mapping indicates ionic bonding, and the energy loss function peaks at 3.5. These properties position [Formula: see text] as a promising material for applications in energy production, infrared detection and light manipulation technologies.