TY - JOUR
T1 - The Fermi energy as common parameter to describe charge compensation mechanisms
T2 - A path to Fermi level engineering of oxide electroceramics
AU - Klein, Andreas
AU - Albe, Karsten
AU - Bein, Nicole
AU - Clemens, Oliver
AU - Creutz, Kim Alexander
AU - Erhart, Paul
AU - Frericks, Markus
AU - Ghorbani, Elaheh
AU - Hofmann, Jan Philipp
AU - Huang, Binxiang
AU - Kaiser, Bernhard
AU - Kolb, Ute
AU - Koruza, Jurij
AU - Kübel, Christian
AU - Lohaus, Katharina N.S.
AU - Rödel, Jürgen
AU - Rohrer, Jochen
AU - Rheinheimer, Wolfgang
AU - Souza, Roger A.
AU - Streibel, Verena
AU - Weidenkaff, Anke
AU - Widenmeyer, Marc
AU - Xu, Bai Xiang
AU - Zhang, Hongbin
N1 - Publisher Copyright:
© 2023, The Author(s).
PY - 2023/11
Y1 - 2023/11
N2 - 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.
AB - 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.
KW - Ceramic processing
KW - Charge compensation
KW - Defects
KW - Electroceramics
KW - Fermi energy
KW - Grain boundaries
KW - Interfaces
KW - Oxides
KW - Segregation
KW - Space-charge regions
KW - Surfaces
UR - http://www.scopus.com/inward/record.url?scp=85167342500&partnerID=8YFLogxK
U2 - 10.1007/s10832-023-00324-y
DO - 10.1007/s10832-023-00324-y
M3 - Article
AN - SCOPUS:85167342500
SN - 1385-3449
VL - 51
SP - 147
EP - 177
JO - Journal of Electroceramics
JF - Journal of Electroceramics
IS - 3
ER -