Tailoring structural, electrical, and optical properties of ITO thin films via vacuum-pressure annealing: An experimental and theoretical study

This study explores the structural, optical, and electronic properties of polycrystalline Sn-doped In₂O₃ (ITO) thin films deposited via DC sputtering method and annealed at 600^∘ C for 2 h under different vacuum pressures (VPs) ranging from 1 to 10⁻⁶ mbar. The bandgap energy increases from 3.8 eV to 4.1 eV with the vacuum, driven by the Burstein-Moss effect, accompanied by the reduction of Urbach energy, crystallinity improvement and reduction of disorder. This reduction is likely due to enhanced migration of interstitial oxygen ions with vacuum during the annealing. The electrical resistivity decreases significantly when the carrier concentration increases, meanwhile, the effective mass increases (from 0.3 to 0.5m_e), which is linked to a transition from parabolic to non-parabolic density of states. Near-infrared optical analysis reveals higher optical mobility than Hall mobility, particularly in samples annealed under lower vacuum, which was assigned to the predominant grain boundary scattering process. Photocurrent generation correlates with photoabsorption, Urbach energy, and crystallite size, which decrease as the vacuum is increased. Impedance analysis shows a reduction of the resistance and inductance, with an increase of the capacitance and carrier concentration with the vacuum of the annealing. DFT calculations confirm oxygen vacancies enhance charge density and widen the bandgap, aligning with experimental findings. These results highlight the role of oxygen vacancies in tuning ITO properties for optoelectronic applications.