Magnetic properties of ZnO nanowires with Li dopants and Zn vacancies

• Li-dopants will reduce the formation energy of ZnO nanowires with Zn vacancy.
• The fierce p–p hybridization of O near Fermi level is responsible for FM properties.
• Li-doped ZnO–VZn nanowire is a promising FM semiconductor material.

The electronic and magnetic properties of ZnO nanowire with Li dopants and vacancies have been investigated using first-principles density functional theory. It is found that the Zn vacancy can induce magnetism while increasing the formation energy of the system. However, the calculated results indicate that the introduction of Li-dopants will reduce the formation energy of system. We also have studied the magnetic couplings with vacancies as well as their corresponding configurations with Li-dopants for four configurations of ZnO nanowires. The results show that ferromagnetic properties can be improved/reversed after the introduction of Li-dopants. Ferromagnetic mechanism is originated from the fierce p–p hybridization of O near the Fermi level. We find that ferromagnetism of Li-doped ZnO nanowires with Zn vacancies can be realized at room temperature and they are promising spintronic materials.