Effect of Yb concentration on the structural, magnetic and optoelectronic properties of Yb doped ZnO: first principles calculation

Density functional theory-based investigation of the electronic, magnetic, and optical characteristics in pure ytterbium (Yb) doped ZnO has been carried out by plane-wave pseudopotential technique with generalized gradient approximation. The calculated lattice parameters band gap are good agreement experimental results. energy decreases increasing Yb concentration. Fermi level moves upward into conduction after doping Yb, which shows properties an n-type semiconductor. New defects were created band-gap near attributed to Yb-4f states. magnetic found be affected doping; ferromagnetic property was observed for 4.17% due spin polarization electrons. imply that causes a blue shift absorption peaks, significantly enhances visible light, reflectivity spectrum observed. Besides, better transmittance approximately 88% system. refractive index extinction coefficient decrease as dopant concentration increased. As result, we believe our findings will useful understanding impact motivate further theoretical research.