The Fermi energy as common parameter to describe charge compensation mechanisms: A path to Fermi level engineering of oxide electroceramics
Journal article, 2023
Chemical substitution, which can be iso- or heterovalent, is the primary strategy to tailor material properties. There are various ways how a material can react to substitution. Isovalent substitution changes the density of states while heterovalent substitution, i.e. doping, can induce electronic compensation, ionic compensation, valence changes of cations or anions, or result in the segregation or neutralization of the dopant. While all these can, in principle, occur simultaneously, it is often desirable to select a certain mechanism in order to determine material properties. Being able to predict and control the individual compensation mechanism should therefore be a key target of materials science. This contribution outlines the perspective that this could be achieved by taking the Fermi energy as a common descriptor for the different compensation mechanisms. This generalization becomes possible since the formation enthalpies of the defects involved in the various compensation mechanisms do all depend on the Fermi energy. In order to control material properties, it is then necessary to adjust the formation enthalpies and charge transition levels of the involved defects. Understanding how these depend on material composition will open up a new path for the design of materials by Fermi level engineering.
Grain boundaries
Oxides
Ceramic processing
Space-charge regions
Defects
Interfaces
Segregation
Charge compensation
Electroceramics
Fermi energy
Surfaces
Author
Andreas Klein
Technische Universität Darmstadt
K. Albe
Technische Universität Darmstadt
Nicole Bein
Technische Universität Darmstadt
Oliver Clemens
University of Stuttgart
Kim Alexander Creutz
Technische Universität Darmstadt
Paul Erhart
Chalmers, Physics, Condensed Matter and Materials Theory
Markus Frericks
Technische Universität Darmstadt
Elaheh Ghorbani
Technische Universität Darmstadt
Jan Philipp Hofmann
Technische Universität Darmstadt
Binxiang Huang
Technische Universität Darmstadt
Bernhard Kaiser
Technische Universität Darmstadt
Ute Kolb
Johannes Gutenberg University Mainz
Technische Universität Darmstadt
Jurij Koruza
Technische Universität Graz
C. Kubel
Karlsruhe Institute of Technology (KIT)
Technische Universität Darmstadt
Katharina N.S. Lohaus
Technische Universität Darmstadt
Jürgen Rödel
Technische Universität Darmstadt
Jochen Rohrer
Technische Universität Darmstadt
Wolfgang Rheinheimer
Forschungszentrum Jülich
Roger A. Souza
RWTH Aachen University
Verena Streibel
Technical University of Munich
Anke Weidenkaff
Technische Universität Darmstadt
Fraunhofer Project Group Materials Recycling and Resource Strategies IWKS
Marc Widenmeyer
Technische Universität Darmstadt
Bai Xiang Xu
Technische Universität Darmstadt
Hongbin Zhang
Technische Universität Darmstadt
Journal of Electroceramics
1385-3449 (ISSN) 1573-8663 (eISSN)
Vol. 51Areas of Advance
Nanoscience and Nanotechnology
Materials Science
Subject Categories
Materials Engineering
Physical Sciences
DOI
10.1007/s10832-023-00324-y