Tailoring ZnO Properties via Mn and V Doping: A Path Toward Advanced Functional Materials

Abstract This research utilises first-principles investigations to explore the incorporation of two transition metals into the ZnO crystal structure. The addition of these dopants improves the material’s dielectric and conductive characteristics. Moreover, we assess the elastic constants to confirm the stability of the modified structure. The modeling is performed using Material Studio and simulated in CASTEP to observe alterations in ZnO’s properties. Specifically, Manganese (Mn) and Vanadium (V) atoms substitute for Zinc (Zn) atoms in this study. We concentrate on several critical aspects, including band structure, X-ray diffraction (XRD) spectra, and optical properties such as conductivity, reflectivity, and refractive index. The findings from this computational study are encouraging and may serve as a basis for comparison with experimental investigations.