Tailoring structural and optical properties of ZnO system through elemental Mn Doping through First-principles calculations.

In this study, band structure and optical properties of Manganese (Mn) doped ZnO are investigated adopting first-principles study calculations. It is observed that, by addition of Mn in ZnO crystal, the electrical properties like conductivity and dielectric function of material have been improved. The elastic constants for the elements are also calculated which shows that the element is stable after addition of dopant.