Enhancing the Optoelectronic Properties of TiPbO3 perovskite through Lanthanum Doping

Abstract

This article presents a theoretical investigation into the effects of lanthanum doping on the optoelectronic properties of TiPbO3, conducted through first-principles calculations. TiPbO3, a widely used ferroelectric material, is pivotal in various optoelectronic applications due to its high dielectric constant and good optical properties. However, enhancing its properties for tailored applications is necessary to keep pace with the advancing technological frontiers. We analyze the impact of La-doping on the bandgap, absorption coefficient, density of states, and dielectric function, using comprehensive computational simulations. The results indicate significant modifications in the electronic structure and optical behavior of TiPbO3 upon doping, which could result in improved performance in optoelectronic devices. The methodology employed includes density functional theory calculations with CASTEP, utilizing an energy cutoff of 500 eV. The obtained results suggest that La-doped TiPbO3 can be optimized for a variety of optoelectronic applications, offering a pathway towards the development of advanced functional materials.