Probing the structral, electronic and optical properties of phosphides XmAl 2 S 4 (Xm=Eu,Fe,Rh) compounds for prospective high-energy applications employing the DFT framework

Abstract

Abstract Phosphides XmAl2S4 have received significant attention in the scientific community due to their profound importance in the fields of optoelectronics. In this study, we present a comprehensive Evaluation of the optoelectronic characteristics of XmAl2S4(Xm = Eu,Fe,Rh). Our investigation focuses on both spins up and down of the material, and we use a first-principles density functional theory (DFT) approach to obtain accurate results. This research provides a detailed understanding of the optoelectronic properties of investigated phosphides for the first time. In order to achieve the optoelectronic properties, we employed a precise technique known as full-potential linearized augmented plane wave (FPLAPW) within the frame of the generalised gradient approximation (GGA). This method was calibrated using the Hubbard potential U as exchange-correlation function. The calculated band gaps of phosphides XmAl2S4(Xm = Eu,Fe,Rh) were approximately 4.2 eV/ 3.4 eV, 1.3 eV/ 2.4 eV and 3.0 eV/ 2.1 eV (Up/Dn spins), respectively. The phase stability in these phosphides was verified by calculating their negative formation energy values. This analysis included the determination of the extinction coefficient, absorption coefficient, energy loss function, reflectivity, refractive index, and real optical conductivity. The optical parameters determined in both phases exhibited a significant spin-dependent phenomenon. The phosphor FeAl2S4 and FeAl2S4 displays significantly higher green color purity. Therefore, exhibits potential as a green phosphor candidates in the field of solid-state lighting LED technology and optoelectronic industory.