Structural, Electronic and Optical Properties of Cubic CaCu3Ti4-xAgxO12 Perovskite Ceramics: A First-Principles Study

• Published in: IEEE access Vol. 8; pp. 19230 - 19235
• Main Authors: Jiang, Diyou, Wu, Musheng, Liu, Desheng, Liu, Sanqiu
• Format: Journal Article
• Language: English
• Published: Piscataway IEEE 2020; The Institute of Electrical and Electronics Engineers, Inc. (IEEE)
• Subjects: Absorptivity; Ag doping; CaCu₃Ti₄O₁₄ceramic; Ceramics; Crystal structure; Dielectric properties; Dielectrics; Doping; electronic properties; Energy bands; Energy dissipation; Energy gap; First principles; Free energy; Heat of formation; Lattice parameters; Lattices; Optical properties; Optical refraction; Optical variables control; Perovskites; Photoconductivity; Refractivity; Silver; structural properties
• ISSN: 2169-3536
• DOI: 10.1109/ACCESS.2020.2968383

The Structural, electronic and optical properties of cubic CaCu 3 Ti 4-x Ag x O 12 (x = 0, 0.5, 1, 1.5 and 2) perovskite ceramics have been investigated by the first principle method. The CaCu 3 Ti 4-x Ag x O 12 ceramics still maintains the bcc lattice and the lattice constants increase with the increasing Ag concentration. The formation energies of the CaCu 3 Ti 4-x Ag x O 12 ceramics are all negative, which indicates that the crystal structures of all ceramics are thermodynamically stable. Pure CaCu 3 Ti 4 O 12 ceramic has semiconductor properties, and the spin up and spin down energy band gaps of cubic CaCu 3 Ti 4 O 12 ceramic at the high symmetry point Γ are 1.1891eV and 0.8527eV, respectively. After doping silver, however, the CaCu 3 Ti 4-x Ag x O 12 ceramics show metallic properties. The optical properties such as dielectric function, reflectivity, refractive index, photoconductivity, extinction coefficient, absorption coefficient and energy loss function are also discussed.