A DFT based investigation of structural stability, optoelectronic and magnetic characteristics of cobalt doped BeS

Abstract

Herein, we computed the magneto-electronic and optical attributes of Co-substituted beryllium sulfide at three distinct concentrations by using first principles approach. Studied Be_1-xCo_xS are stable in cubic phase as revealed from geometry optimization. Spin asymmetric electronic properties reveal their ferromagnetic semiconducting nature for 6.25 % and 12.5 % Co doped BeS while densely doped (25 %) Co-BeS exhibit half metallic nature with 100 % spin polarization. The ferromagnetic ordering was also confirmed by analyzing the obtained magnetic moment integer values which were recorded as 2.99, 5.99, and 11.96 μ_B for corresponding alloys. Iso-surface spin density plots have also been obtained visualizing the localized magnetic textures. Additionally, the investigation also involves a comprehensive analysis of the alloy's optical features, encompassing critical features including the dielectric function. The findings reveal that at different concentrations, Be_0.9375Co_0.0625S, Be_0.875Co_0.125S, and Be_0.75Co_0.25S, the ε₁(0) values are measured to be 6.25, 7.22, and 9.53 eV, respectively. The computed results for optical parameters indicate that the compound demonstrates light absorption in the ultraviolet (UV) region. Consequently, Be_1-xCo_xS exhibits significant promise as a potential candidate for application in spintronic devices.