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.
