First-principles investigation of structural electronic magnetic and thermodynamic properties of CdS alloyed with Co transition metal

Abstract

Abstract This research work investigates the structural, electronic, and magnetic properties of Cd1–xCoxS compounds. The supercells with 16 atoms have been studied by substituting a Cd atom with a Co atom in the cubic unit cell CdS from x = 0 to x = 1 in a Zinc-Blende structure based on the first principles of spin-polarized density functional theory as implemented in the WIEN2k code. The full potential augmented plane wave method FP-LAPW (Full potential linear augmented plane wave) was used in this study to evaluate the structural properties of the compounds, the exchange–correlation term is based on the PBE-GGA (Perdew–Burke–Ernzerhof generalized gradient approximation). For other properties, such as electronic structures, densities of states, and magnetic properties, the TB-mbj GGA (Tight Binding modified Becke–Johnson) exchange potential approximation is utilized. In addition to these properties, the thermodynamic properties were added advantage to clarify their comportment as temperature variation. The analysis of the density of spin-polarized states showed the ferromagnetic character with a from x = 0.125 to x = 0.875. The calculated total magnetic moments of Cd1–xCoxS are addressed concerning the change in lattice parameters. To track the shift brought on by adding Co, we ran our calculationsfrom x = 0.125 to x = 0.875 for Cd1–xCoxS compounds. Hence, the negative energyformation indicates that our compound can be made experimentally. The material may be used for solar cell applications. In summary, our findings represent a guide for future research. The findings of this work might provide useful direction for the usage of this alloy system in a variety of device applications, For example in high-efficiency tandem solar cells, magnetic sensors, and photoconductive detector applications.