TB-mBJ for doping concentration effects on magneto-optical properties in ZnMnxSn(1−x)As2 spintronics materials

An investigation for electronic, magnetic, and optical properties of Mn-doped ${\mathrm{ZnSnAs}}_2$ compound performed using advanced computational methods. Using spin-polarized density functional theory (DFT) calculations with local orbital linearized augmented plane wave (lo-LAPW) method and Tran–Blaha’s modified Becke–Johnson (TB-mBJ) functional, Mn-doped n-type chalcopyrite semiconductor ${\mathrm{ZnMn}}_x{\mathrm{Sn}}_{(1-x)}{\mathrm{As}}_2$, studied within varying Mn doping concentration range $0\le x\le 0.5$. Doping of Mn to Sn site in pure ${\mathrm{ZnSnAs}}_2$ creates a strong spin effect, which makes it useful spintronic materials. We observed with increase the Mn concentration in ${\mathrm{ZnSnAs}}_2$, energy bandgap changes while the magnetic strength of the unit cell remains unchanged, showing stability of system’s magnetism. Optical properties of the Mn doped ${\mathrm{ZnSnAs}}_2$ compounds analysed in term of dielectric function, absorption spectra, and refractive index. Optical properties show, compound is optically low active in the Infrared (IR) region and more active in visible and ultraviolet (UV) region. The electronic and optical properties of Mn-doped ${\mathrm{ZnSnAs}}_2$, offer potential technological advancements in semiconductor device design technology and engineering.