Thermodynamic stability and optoelectronic properties of rock salt MgSxO1-x ternary alloys through (TB-mBJ) approach: For ultra-violet detection

In this work, we investigated the thermodynamic stability and optoelectronic properties of MgSxO1-x (0 <= x <= 1) ternary alloys in rock salt phase. These properties have been carefully described using the full-potential linearized augmented plane wave (FP-LAPW) formalism within the framework of density functional theory (DFT). Structural properties and total energies of MgSxO1-x ternaries have been calculated using generalized gradient approximation of Wu and Cohen (WC-GGA) approach for different concentrations (x). It is found that the calculated lattice constant of MgSxO1-x ternaries increases with increasing sulfur (S) concentrations while its bulk modulus decreases. Based on the regular solution model, we have determined the thermodynamic stability of MgSxO1-x. In addition to (WC-GGA), we used the Becke-Johnson approach modified by Tran-Blaha (TB-mBJ). To explore the potential of MgSxO1-x ternary alloys in rock salt phase for optoelectronic applications, we have calculated and analyzed their optical properties in detail in the energy range of 0-50 eV. Our obtained results predict that MgSxO1-x ternary alloys can be effectively used in optical devices operating in the ultraviolet (UV) spectrum.