Impact of La, Ni-doping on structural and electronic properties of SrTiO3 for photocatalytic water splitting

Abstract

The study of the physical properties of doped SrTiO3 materials using the full potential linearised augmented plane wave (FP-LAPW) technique has revealed interesting findings. In particular, we explored the semiconducting behavior of La- and Ni-doped SrTiO3 alloys through band structure calculations. The results showed that Sr0.945La0.055TiO3 exhibited n-type semiconducting behavior with a bandgap of approximately 2.924 eV. In contrast, Ni-doped SrTiO3 demonstrated a reduction in band gap value of around 1.337 eV due to the emergence of 3d-Ti states in the middle of the SrTiO3 band gap. This unique characteristic makes SrNi0.055Ti0.945O3 a promising candidate for optoelectronic devices. Furthermore, the photo-electrochemical analysis revealed that Sr0.945La0.055TiO3 has a band edge position that is suitable for photocatalytic water splitting, making it a more attractive candidate for this application compared to SrNi0.055Ti0.945O3. These findings have important implications for the design and development of novel materials with specific properties for a range of technological applications.