Detailed first-principles spin-polarized density functional theory (DFT) calculations were performed using full potential linearized augmented plane wave (LP-LAPW) method to study the structural, electronic, magnetic, and optical properties of CdMnxSn1-xP2 compound for Mn concentration range of \(0\le x \le 0.5\) . Generalized gradient approximation - Perdew-Burke-Ernzerhof (GGA-PBE) and Tran-Blaha modified Becke-Johnson (TB-mBJ) functional was employed for the exchange-correlation potential. The Mn-doped compound exhibits a half-metallic character in conjunction with p-type semiconducting behavior. The calculated results shows that an increase in Mn concentration in CdSnP2 results in an increase in the band gap in spin-down state. In contrast, the other spin state show a degenerate semiconducting nature, characterized by an effectively zero band gap. Mn \(\rightarrow \) Sn (IV–IV substitution) is feasible; however, this configuration is more likely to be linked to defect formation. The magnetic moment per atom increases linearly with dopant concentration. The optical properties of the Mn-doped CdSnP2 compounds were analyzed by dielectric function, refractive index, absorption spectra, and optical conductivity. The calculated results indicate the compound exhibits lower optical activity in the infrared (IR) region, while demonstrating higher activity in the visible and ultraviolet (UV) regions. These characteristics suggest potential applications of the compound in the design and engineering of optoelectronic and spintronics semiconductor devices, which offer promising opportunities for technological advancement.
