Defect-Rich Wide Bandgap Li₂ZrO₃ Engineered for Multiple Functionalities through a Cation Doping Scheme

Area of Science:

• Materials Science
• Solid State Chemistry
• Photocatalysis

Background:

• Growing demand for multifunctional materials in advanced technologies.
• Need for novel materials with tunable electronic and optical properties.
• Defect-rich Li₂ZrO₃ as a promising host material.

Purpose of the Study:

• To investigate cation-induced electronic structure modulation in defect-rich Li₂ZrO₃.
• To explore the effects of Tb⁴⁺ and Eu³⁺ doping on Li₂ZrO₃ properties.
• To engineer Li₂ZrO₃ for multifunctional optical applications.

Main Methods:

• Ceramic method: high-temperature solid-state reaction.
• Structural analysis: Powder X-ray Diffraction (PXRD) and Raman spectroscopy.
• Spectroscopic and electronic characterization: absorption/emission spectroscopy, Electron Paramagnetic Resonance (EPR), X-ray Photoelectron Spectroscopy (XPS).

Main Results:

• Tb⁴⁺ doping reduced the optical bandgap from 5.45 to 2.46 eV, inducing yellow color and intrinsic luminescence.
• 10 mol % Tb-doped Li₂ZrO₃ showed efficient photocatalytic degradation of crystal violet (CV) under visible light.
• Eu³⁺ doping resulted in excitation-dependent tunable emissions (red, blue, white).
• Proton exchange was observed in doped samples, leading to partial reduction of Tb⁴⁺ to Tb³⁺.

Conclusions:

• Defect-rich Li₂ZrO₃ can be engineered into a versatile, multifunctional optical material via cation doping.
• Tb⁴⁺ and Eu³⁺ doping effectively modulate electronic structure and optical properties.
• The developed materials show potential for photocatalysis and tunable luminescence applications.