Antiferromagnetic halide lanthanides: effective optoelectronic and photocatalytic materials

There has been a dramatic increase in the search for lead-free materials for solar cells following the elimination of hazardous lead-based components from solar cell materials. In order to complement earlier studies, this work uses density-functional theory to compare lead-free materials. The structural, electronic and optical properties are investigated using the WIEN2k, and the photocatalytic parameters are determined after the DFT treatment. Experimental results are consistent with the reported structural parameter. The direct bandgap semiconducting nature of the Na2SmCl5 and Na2EuCl5 compounds is revealed by their electronic characteristics, having band gap values of 2.0 and 1.24 eV. The compound's optical characteristics show that it is visible light active, which makes it perfect for solar cell applications and optoelectronic devices. The understudied compounds also may be thermodynamically suitable to reduce CO2 to produce HCHO, CO, HCOOH, CH4OH and CH4, and can fix N2, according to photocatalytic analysis. The study indicates that these compounds may have potential applications in photocatalysis and optoelectronics, primarily for CO2 reduction and nitrogen fixation facilitated by visible light. Furthermore, these compounds establish a basis for future investigation into the synthesis of lead-free inorganic halide compounds that exhibit enhanced photovoltaic and photocatalytic properties, rendering them perfect for use as photovoltaics and photocatalysts. Furthermore, the antiferromagnetic properties of these compounds are supported by their magnetic phase energies and magnetic susceptibility, and due to their antiferromagnetic semiconducting nature, these materials could be interesting for future studies in magneto-electronic and spin-dependent applications ; additional theoretical and experimental investigations are desirable.