article · E3S Web of Conferences
The atomic composition and arrangement of perovskite-like materials are important factors influencing their properties, and they offer important possibilities for emerging technologies. This theoretical study uses density functional theory (DFT) calculations to investigate the optoelectronic properties of pure and doped CaTiO 3 , a perovskite-like oxide. According to the band structure analysis, the pristine CaTiO 3 was identified as an indirect bandgap semiconductor, with the VBM located at the L point and the CBM at the Γ point of the Brillouin zone. Upon doping, CaTiO 3 transitioned from a p-type semiconductor to a metallic conductor, exhibiting a zero bandgap. The addition of dopants significantly improved light absorption and optical conductivity, especially in the visible and infrared spectral regions. These enhancements underscore the potential of doped CaTiO 3 for various optoelectronic and photonic applications. Overall, the findings provide valuable insights for the rational design and optimization of functional materials for advanced technological uses.
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DOI: 10.1051/e3sconf/202564901006
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