Theoretical investigation of electronic, magnetic and optical properties of Fe doped GaN thin films

• Magnetic and optical properties Fe-doped GaN thin films are studied using DFT.
• The band gaps of GaN thin films are larger than the one of the bulk.
• The layer thickness and acceptor defect can switch the magnetic ordering.

Using first principles calculations based on spin-polarized density functional theory, the magnetic and optical properties of GaN and Fe-doped GaN thin films with and without acceptor defect is studied. The band structure calculations show that the band gaps of GaN thin films with 2, 4 and 6 layers are larger than the one of the bulk with wurtzite structure and decreases with increasing the film thickness. In Fe doped GaN thin films, we show that layer of thickness and acceptor defect can switch the magnetic ordering from disorder local moment (DLM) to ferromagnetic (FM) order. Without acceptor defect Fe doped GaN exhibits spin glass phase in 4 layers form and ferromagnetic state for 2 layers form of the thin films, while it exhibits ferromagnetic phase with acceptor defect such as vacancies defect for 2 and 4 layers. In the FM ordering, the thin films is half-metallic and is therefore ideal for spin application. The different energy between ferromagnetic state and disorder local moment state was evaluated. Moreover, the optical absorption spectra obtained by ab initio calculations confirm the ferromagnetic stability based on the charge state of magnetic impurities.