|About this Abstract
||2017 TMS Annual Meeting & Exhibition
||Computational Thermodynamics and Kinetics
||Defect Equilibria in Semiconducting Oxides under Thermodynamic Forces: Bulk and Interfaces
||Mostafa Youssef, Jing Yang, Krystyn Van Vliet, Bilge Yildiz
|On-Site Speaker (Planned)
The functionality of oxides can be improved by controlling the underlying defect equilibria. This control can be achieved via the various thermodynamic forces including temperature, chemical potential and stress as prominent drivers. Starting from first principles we developed a framework to analyze the defect equilibria in semiconducting oxides under such thermodynamic forces. Validation of this framework was performed on a prototypical model system, ZrO2. We expanded this framework to account for hetero-interfaces (e.g. ZrO2/Cr2O3) by considering interfacial segregation energies, band alignment, and equilibration of the chemical potentials of electrons and species. Starting from bulk equilibria as boundary conditions, space charge and core zones are evaluated by coupling of the Poisson and the drift-diffusion equations. The richness of the defect equilibria in ternary systems such as SrTiO3 is also exposed by this framework indicating a broad room for tuning its ionic and electronic defects by stress, electrochemical potential and electric field.
||Planned: Supplemental Proceedings volume