Unveiling photoluminescent response of Ce-doped CaCu3Ti4O12: An experimental-theoretical approach

• Published in: Journal of alloys and compounds 2022-11, Vol.923, p.166185, Article 166185
• Main Authors: Moreno, H., Damm, M., Freitas, S.M., Rezende, M.V.S., Simões, A.Z., Biasotto, G., Mastelaro, V.R., Teixeira, V.C., Ramirez, M.A.
• Format: Article
• Language: English
• Subjects: Broadband; CaCu3Ti4O12; Calcium; Ce-doped; Ceramics; Cerium; Computing simulations; Crystal defects; Lattice vacancies; Optoelectronics; Perovskites; Photoluminescence
• ISSN: 0925-8388; 1873-4669
• DOI: 10.1016/j.jallcom.2022.166185

CaCu3Ti4O12: x% Ce (x = 0.00, 0.25, 0.50, 0.75, and 1.00) ceramic composites were prepared via solid-state reaction. Theoretical atomistic simulations were combined with experimental techniques to uncover Ce effects in the (micro)structure and photoluminescence of CaCu3Ti4O12-based ceramics. Application of perovskites ceramics in optoelectronics have been limited by their specific, narrow emission range, which compromise operational efficiency, pushing for the development of novel perovskite-emissive materials. This study results confirm that Ce ions are incorporated at Ca sites within the CaCu3Ti4O12 lattice, inducing point metal and oxygen vacancies in the optical bandgap region. Shallow-level defects (VCa′′/VO⦁⦁) were associated with broadband violet-blue photoluminescent (PL) emissions. Better color rendering may be a direct consequence of crystalline field splitting/wider PL emission. Furthermore, results demonstrate that PL on CaCu3Ti4O12: Ce system intensity can be modulated by structural defects, making it promising for applications in optoelectronics. [Display omitted] •Violet-blue PL-emission associated with shallow-level defects (VCa′′/VO⦁⦁)/ 5d1→4f1 Ce3+transitions.•VCa′′/VO•• arises from Ti4+/Ti3+, Cu2+/Cu+, Ce4+/Ce3+ causing PL response.•Better color rendering may be a direct consequence of crystalline field splitting/wider PL emission.