Koshi, Namitha Anna Murthy, Dharmapura H. K. Chakraborty, Sudip Lee, Seung-Cheol Bhattacharjee, Satadeep 2024-01-19T13:01:34Z 2024-01-19T13:01:34Z 2022-04-03 2022-01 2574-0962 https://pubs.kist.re.kr/handle/201004/115844 Strontium titanate (SrTiO3) is widely used as a promising photocatalyst due to its unique band edge alignment with respect to the oxidation and reduction potential corresponding to oxygen evolution reaction and hydrogen evolution reaction. However, further enhancement of the photocatalytic activity in this material could be envisaged through the effective control of oxygen vacancy states. This could substantially tune the photoexcited charge carrier trapping under the influence of elemental functionalization in SrTiO3, corresponding to the defect formation energy. The charge trapping states in SrTiO3 decrease through the substitutional doping in Ti sites with p-block elements like Aluminum (Al) with respect to the relative oxygen vacancies. With the help of electronic structure calculations based on density functional theory (DFT) formalism, we have explored the synergistic effect of doping with both Al and Iridium (Ir) in SrTiO3 from the perspective of defect formation energy, band edge alignment, and the corresponding charge carrier recombination probability to probe the photoexcited charge carrier trapping that primarily governs the photocatalytic water splitting process. We have also systematically investigated the ratio-effect of Ir:Al functionalization on the position of acceptor levels lying between Fermi and conduction band in oxygen deficient SrTiO3, which governs the charge carrier recombination and therefore the corresponding photocatalytic efficiency. English AMER CHEMICAL SOC Probing Photoexcited Charge Carrier Trapping and Defect Formation in Synergistic Doping of SrTiO3 Article 10.1021/acsaem.1c03543 1 Acs Applied Energy Materials, v.5, no.1, pp.1159 - 1168 Acs Applied Energy Materials 5 1 1159 1168 N scie scopus 000739361600001 2-s2.0-85122761234 Chemistry, Physical Energy & Fuels Materials Science, Multidisciplinary Chemistry Energy & Fuels Materials Science Article; Early Access TIO2 COCATALYST EFFICIENCY OXIDE ELECTRONIC-STRUCTURE DOPED SRTIO3 AB-INITIO WATER PHOTOCATALYSTS HYDROGEN density functional theory oxide perovskite strontium titanate transition metal doping oxygen evolution reaction overpotential