Plasmonic resonance phenomena effect in structural and optical properties of Fe modified Li₃SO Antiperovskite structure

¹ CONAHCYT- Faculty of Chemical Sciences and Engineering, The Autonomous University of Morelos State, Av Universidad 1001, C.P. 62209, Cuernavaca, Morelos, Mexico.
² Faculty of Chemical Sciences and Engineering, The Autonomous University of Morelos State, Av Universidad 1001, C.P. 62209, Cuernavaca, Morelos, Mexico.

^* Corresponding author: This email address is being protected from spambots. You need JavaScript enabled to view it.

Abstract

We used density functional theory calculation (DFT) to optimize the crystal structure of Fe doped Li₃SO at different concentrations. Using the relaxation method, the optimized lattice parameters were obtained, and the stability of the doped systems was analyzed in comparison with pure host material. The results show that Fe doping can significantly alter the structural and optical properties of the antipervskite. And that the introduction of delocalized iron impurities induces changes in the lattice parameters, electron densities and energy gaps of Li₃SO, which can have an impact on the absorption and emission properties of electromagnetic radiation in the visible light range. Also, it was observed that the concentration of Fe doping influences the structural and optical properties, suggesting that controlled Fe doping can be a strategy to tune the physical properties of this materials for better use in optoelectrical applications.