Probing Photoexcited Charge Carrier Trapping and Defect Formation in Synergistic Doping of SrTiO₃

Strontium titanate (SrTiO3) is widely used as a promising photocatalyst due to its unique band edge alignment with respect the oxidation and reduction potential corresponding oxygen evolution reaction (OER) hydrogen (HER). However, further enhancement of photocatalytic activity in this material could be envisaged through effective control vacancy states. This substantially tune photoexcited charge carrier trapping under influence elemental functionalization SrTiO3, defect formation energy. The states SrTiO3 decrease substitutional doping Ti sites p-block elements like Aluminium (Al) relative vacancies. With help electronic structure calculations based on density functional theory (DFT) formalism, we have explored synergistic effect both Al Iridium (Ir) from perspective energy, recombination probability probe that primarily governs water splitting process. We also systematically investigated ratio-effect Ir:Al position acceptor levels lying between Fermi conduction deficient which therefore efficiency.