Systematic DFT study of the impact of anionic variations on the physical properties of Cd1-xMnxX (XS, Se, Te; x = 6.25%)
Highlights: • The structural and electronic properties are investigated with most accurate mBJ potential. • The FM state stability is illustrated for Cd{sub 0.9375}Mn{sub 0.0625}S/Se/Te DMSs. • The FM semiconducting nature depicts potential applications in magneto-optic applications. • The absorption shifts within the visible range with S to Te variation that is verified by E{sub g}. • Thermoelectric properties indicate dominant hole-carriers and suitability at high temperatures. - Abstract: The structural and electronic properties are theoretically investigated for Cd{sub 1-x}Mn{sub x}X (XS, Se, Te; x = 6.25%) diluted magnetic semiconductors, which are further employed for extracting the magnetic, optical and thermoelectric properties using modified-Becke-Johnson (mBJ) potential. Ferromagnetic state stability is confirmed through the computed enthalpy of formation and the cohesive energies. The electronic properties elucidate Cd{sub 1-x}Mn{sub x}X (XS, Se, Te; x = 6.25%) as ferromagnetic semiconductors because both spin channels have Fermi energy level (E{sub F}) within the band gap, depicting potential applications in spintronic devices. The calculated optical response indicates shifts in the absorption within the visible energy that is consistent with the computed direct band gap values (1.9 eV–3.1 eV). Thermoelectric properties observed within 200 K–800 K show positive Seebeck coefficient indicating holes as majority charge carriers. Although Mn-doping suppresses the power factor, however, it improves with temperature, showing a potential for optimizing the thermoelectric performance.