TY - JOUR
T1 - Theoretical analysis of space charge layer formation at metal/ionic conductor interfaces
AU - Kasamatsu, Shusuke
AU - Tada, Tomofumi
AU - Watanabe, Satoshi
N1 - Funding Information:
The authors wish to thank Shu Yamaguchi of the University of Tokyo for valuable discussion. This work was supported in part by the Global COE Program “Global Center of Excellence for Mechanical Systems Innovation” and by Grant-in-Aid for Scientific Research on Priority Area, “Nanoionics (439)” ( 16079209 , 19017004 ) by the Ministry of Education, Culture, Sports, Science and Technology (MEXT) of Japan . Shusuke Kasamatsu is also supported by Grant-in-Aid for JSPS fellows by MEXT of Japan. The calculations were performed on Hitachi HA8000 cluster system (T2K open supercomputer) at Information Technology Center, the University of Tokyo.
PY - 2011/2/11
Y1 - 2011/2/11
N2 - We examine the space charge layer formation at metal/ionic conductor interfaces by solving Poisson's equation using defect energetics calculated from first principles. The scheme is applied to zirconia, and we find that oxidizing atmosphere and high valence band offset result in negative space charge accumulation at the interface, while reducing atmosphere and low valence band offset result in positive charge accumulation. This is explained in terms of the alignment of the Fermi levels in the metal and the ionic conductor.
AB - We examine the space charge layer formation at metal/ionic conductor interfaces by solving Poisson's equation using defect energetics calculated from first principles. The scheme is applied to zirconia, and we find that oxidizing atmosphere and high valence band offset result in negative space charge accumulation at the interface, while reducing atmosphere and low valence band offset result in positive charge accumulation. This is explained in terms of the alignment of the Fermi levels in the metal and the ionic conductor.
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U2 - 10.1016/j.ssi.2010.11.022
DO - 10.1016/j.ssi.2010.11.022
M3 - Article
AN - SCOPUS:79651470596
VL - 183
SP - 20
EP - 25
JO - Solid State Ionics
JF - Solid State Ionics
SN - 0167-2738
IS - 1
ER -