Impact of rare earth (La, Pr, Eu) impurities on the perovskite SrTiO3 for efficient photocatalytic activity

Abstract Owing to the growing demand for environmentally friendly technologies across a wide range of fields, including energy, environment and medicine, photocatalytic materials have gained a lot of interest in recent years. First-principles calculations were used in order to examine a variety of physical characteristics such as electronic density of states, structural, optical, and photocatalytic properties of pristine and rare-earth (RE = La, Pr, Eu) doped SrTiO 3 . The reported electronic band gap of pristine SrTiO 3 is E g = 3.03 eV, which is reasonably consistent with prior theoretical and experimental studies. On the other hand, related to Sr (1−x) RE x TiO 3 , the obtained energy band gaps are 2.75 eV, 2.80 eV, and 2.90 eV associated with Eu-SrTiO 3 , Pr-SrTiO 3 , and La-SrTiO 3 respectively. The narrowing of the electronic band gap of the studied systems is due to the incorporation of RE-doped SrTiO 3 , which greatly enhanced the visible light absorption spectra and photocatalytic properties. Thus, it can be concluded that adding RE elements to this kind of materials, is a suitable choice for optoelectronic and photocatalytic applications.