Abstract
The investigation of electronic, magnetic, structural, and optical properties of Be1-xFexS alloys is carried out by utilizing FP-LAPW method based on density functional theory (DFT) calculations. Fe-doped BeS exhibits half-metallic ferromagnetic behaviour at all doping concentrations, transforming it as favourable contender for spintronic devices. Our findings reveal the presence of 100 % spin polarization of electronic states. The calculated values of magnetic moments are 4.0, 8.0, and 16.0 μB for Be0.9375Fe0.0625S, Be0.875Fe0.125S and Be0.75Fe0.25S, respectively. The pristine BeS compound adopts a cubic close packing structure, known as the zinc blende structure, with the space group F-43m. The static values of R(0) are observed to be 0.21, 0.56, and 0.72 for Fe doped BeS at Be0.9375Fe0.0625S, Be00875Fe0.125S and Be0.75Fe0.25S, respectively. The maximum values of σ(ω) are computed as 16375.9 (1/Ω cm) for 6.25 %, 14336.5 (1/Ω cm) for 12.5 %, and 11002.1 (1/Ω cm) for 25 % Fe doped BeS. The present study unveils maximum optical absorption and conductivity in the ultraviolet (UV) region, suggesting its potential application in UV-based photovoltaic devices.
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