|About this Abstract
||2016 TMS Annual Meeting & Exhibition
||Computational Thermodynamics and Kinetics
||Identification of Bulk Oxide Defects in an Electrochemical Environment: Defect Stability Phase Diagrams
||Mira Todorova, Joerg Neugebauer
|On-Site Speaker (Planned)
Recently, we developed an approach which is based on a fully grand-canonical description of both ions and electrons and unifies/“translates” theoretical concepts of semiconductor defect chemistry and electrochemistry , linking ab initio calculations quite naturally to experimental observables such as the pH-scale or the electrode potential. Utilising the gained insight, we construct defect stability phase diagrams , which depict the dominant native point defects of band-gap materials and can be used to identify areas of interest in the context of electrochemical applications. Using the example of ZnO we discuss the impact an electrochemical environment has on the electronic structure of a semiconducting electrode and review the dominant point defects that control the growth and dissolution of the oxide barrier layer which forms in a corrosive environment.
 M. Todorova and J. Neugebauer, Phys. Rev. Applied. 1, 014001 (2014).
 M. Todorova and J. Neugebauer, Faraday Discussions Corrosion Chemistry (2015).
||Planned: A print-only volume