First-Principles Analysis of Cr-Doped SrTiO3 Perovskite as Optoelectronic Materials

The influence of Cr³⁺ doping on the ground state properties of SrTiO3 perovskite was evaluated using GGA-PBE approximation. Computational modeling results infered an agreement with the previously published literature. The modification of electronic structure and optical properties due to Cr³⁺ introducing into SrTiO3 were investigated. Structural parameters assumed that Cr³⁺ doping alters the electronic structures of SrTiO3 by shifting the conduction band through lower energies for the Sr and Ti sites. Besides, results showed that the band gap was reduced by approximately 50% when presenting one Cr³⁺ atom into the SrTiO3 system and particularly positioned at Sr sites. Interestingly, substituting Ti site by Cr³⁺ led to eliminating the band gap indicated a new electrical case of transferring semiconducting material into a conducting material which intern enhance conductivity. Furthermore, it was found that Cr³⁺ doping either at Sr or Ti positions could effectively develop the SrTiO3 dielectric constant properties. In addition, the absorption spectra was extended to cover the visible light region of the electromagnetic radiation, indicating the capability of this compound in harvesting sunlight for solar cell applications. Consequently, it can be said that Cr³⁺ is an effective dopant which opening up new prospects for various industrial and technological applications.