A DFT-based computational study on a highly and lead-free inorganic new fluoroperovskite of Mg3PF3

Abstract

Inorganic fluoroperovskite materials are increasingly important in solar technology due to their exceptional structural, optical, electronic, and mechanical properties. This study uses DFT calculations to investigate the properties of Mg₃PF₃ fluoroperovskite. Our results show a crystal structure and lattice parameter of (a = 4.64 Å) which align with previous theoretical and experimental findings, confirming the accuracy of our calculations. Mechanical analysis reveals that Mg₃PF₃ is naturally ductile, elastically anisotropic, and stable according to established criteria. The band structure and PDOS indicate that it is a semiconductor with direct bandgap of 3.88 eV at the Γ point, making it suitable for electronic applications. Electron charge density mapping suggests a predominantly ionic bonding nature. Optical property analysis shows significant dielectric constant peaks in the photon energy range favorable for solar cells. Overall, these findings position Mg₃PF₃ as a promising candidate for solar cell technology, highlighting its potential for enhancing renewable energy solutions.