Exploring the Impact of Halogen (F, Cl, Br, I) Doping on CaTiO₃: A First Principles Study

¹ Engineering and Applied Physics Team (EAPT), Sultan Moulay Slimane University, Beni Mellal, Morocco
² The Moroccan Association of Sciences and Techniques for Sustainable Development (MASTSD), Beni Mellal, Morocco
³ National Institute of Astrophysics, Optics and Electronics (INAOE), Puebla, Mexico. Secretariat of Science, Humanities, Technology and Innovation (Secihti), Mexico
⁴ ERCI2A, FSTH, Abdelmalek Essaadi University, Tetouan, Morocco.
⁵ Laboratory of Engineering and Applied Technologies, Higher School of Technology, Sultan Moulay Slimane University, Beni Mellal, Morocco

^* Corresponding author: This email address is being protected from spambots. You need JavaScript enabled to view it.

Abstract

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 CaTiO₃, a perovskite-like oxide. According to the band structure analysis, the pristine CaTiO₃ 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, CaTiO₃ 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 CaTiO₃ 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.