Crystal and band structures of N-doped Ti3O5 coatings: Experiments and first-principles calculations

Abstract

N-doped α-phase Ti3O5 has received limited attention in both theoretical and experimental studies compared to N-doped TiO2. This work focuses on the production and analysis of N-doped Ti3O5 coatings, which can be facilely produced using air-based sputtering. First-principles calculations were employed to investigate the crystal and band structures of N-doped Ti3O5. The results revealed that substitutional nitrogen doping within the investigated range preserved the orthorhombic structure of Ti3O5. As the N-doping concentrations increased, Ti3O5 exhibited a transition from metallic to semiconducting characteristics, confirmed by the density of states and refined band calculations. The calculated bandgaps in the semiconductor regime aligned well with the limited experimental results, demonstrating the pronounced narrowing effect of nitrogen doping. Integrating these calculations with experimental findings enhances the understanding of the crystalline and physical properties of N-doped Ti3O5 coatings.