Researchers L. P. Putilov, M. Z. Uritsky, and V. I. Tsidilkovski from the Institute of Solid State Physics in Chernogolovka, Russia, have recently published a study in the Journal of Physical Chemistry C that explores the intricate interactions between defects in acceptor-doped perovskite oxides, which are materials of significant interest in the energy sector.
The study focuses on the effects of inter-defect interactions on the thermodynamics, local structure, and oxidation properties of acceptor-doped wide-gap ABO3 perovskites. Using a developed statistical theory and Monte Carlo simulations, the researchers found that the interaction between oxygen vacancies and impurities generally has a more substantial impact on these properties than the interactions between oxygen vacancies themselves. This influence is significantly dependent on the dopant content, with inter-site vacancy repulsion becoming noticeable at higher dopant concentrations, and on-site Fermi-type correlations being pronounced within a narrow doping range at moderate concentrations.
The researchers also discovered that a non-uniform distribution of impurities, which can result from the sample preparation procedure, considerably affects the distribution of oxygen vacancies but has a weaker effect on short-range order and oxidation. Moreover, the study showed that inter-defect interactions can reduce the hole concentration, increase the oxidation enthalpy, and lead to non-trivial dependencies of these properties on the dopant content.
The findings of this study contribute to a deeper understanding of the fundamental properties of acceptor-doped oxides. This understanding is crucial for the development of new materials for clean energy applications, such as solid oxide fuel cells, oxygen separation membranes, and catalysts. By elucidating the complex interplay between defects in these materials, the researchers have provided valuable insights that could guide the design and optimization of next-generation energy technologies.
The research was published in the Journal of Physical Chemistry C, a peer-reviewed journal that covers a wide range of topics in physical chemistry, including materials science and energy-related research. The study’s findings are expected to have significant implications for the energy sector, particularly in the development of advanced materials for clean energy applications.
This article is based on research available at arXiv.