TB-mBJ-Density Functional Theory Calculations of Structure, Electronic, and Magnetism in Cation-Substituted ZnMnxGe(1 − x)P2

Abstract Mn-doped ZnGeP2 ternary chalcopyrite semiconductor has garnered significant interest for their unique optical and magnetic properties, making them ideal candidates for spintronics and advanced technological applications. This study investigates the structural, electronic, and magnetic properties of Mn-doped ZnGeP2 using the full potential linearized augmented plane wave (FP-LAPW) method within the density functional theory (DFT) framework, employing both the generalized gradient approximation (GGA) and the modified Becke-Johnson (TB-mBJ) potential. Manganese (Mn) doped ZnMnxGe(1 − x)P2 compound properties are analyzed across a doping concentration range of 0 ≤ x ≤ 0.5, where Mn act as a selective dopant to replace germanium (Ge) and enhance the magnetic characteristics of the compound. This reveals that increasing manganese concentration in ZnGeP2 compound leads to substantial alterations in the electronic band structure and an average bandgap increment of 0.02 eV per Mn concentration doping also observed. The partial density of states (PDOS) analysis demonstrates the significant contributions from Mn d-states, highlighting effective p–d hybridization with host atoms. Furthermore, magnetic moment calculations indicate the enhancement in magnetic interactions as the Mn doping concentration increases, suggesting its potential applications for ferromagnetism.