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 SrTiO3. The reported electronic band gap of pristine SrTiO3 is Eg = 3.03 eV, which is reasonably consistent with prior theoretical and experimental studies. On the other hand, related to Sr(1−x)RExTiO3, the obtained energy band gaps are 2.75 eV, 2.80 eV, and 2.90 eV associated with Eu-SrTiO3, Pr-SrTiO3, and La-SrTiO3 respectively. The narrowing of the electronic band gap of the studied systems is due to the incorporation of RE-doped SrTiO3, 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.