Structural, magnetic and optical properties of vanadium doped zinc oxide: Systematic first-principles investigations

The electronic structural, magnetic and optical properties of pure and V-doped ZnO are investigated by first-principles calculations based on the density functional theory. With the introduction of V atoms, the spin-splitting near the Fermi level leads to a net magnetic moment of the system. A significant possibility of room temperature ferromagnetism (RTFM) originated from the Ruderman–Kittel–Kassuya–Yosida (RKKY) exchange is predicted. Oxygen vacancy is positive to enhance the ferromagnetism while zinc vacancy is negative. With respect to the optical properties, the presence of V atoms was found to have an obvious influence on the transmittivity, especially in the low energy region. A slight V-doping can keep a high optical transmission and smoothly modulate the optical bandgap.

► A systematical investigation has been made on pure and V-doped ZnO system.
► The influences of intrinsic defects on V-doped ZnO are taken into consideration.
► A reasonable origin of RTFM and possible Tc are given.
► The V doping can manipulate the optical bandgap and visible light transmittance.
► Our results give significant referents for potential TCO and DMS applications.