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  • Improved conductivity of NdFeO3 through partial substitution of Nd by Ca: A theoretical study

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    Accepted Manuscript (AM)
    Author(s)
    Wang, You
    Wang, Yun
    Ren, Wei
    Liu, Porun
    Zhao, Huijun
    Chen, Jun
    Deng, Jinxia
    Xing, Xianran
    Griffith University Author(s)
    Zhao, Huijun
    Liu, Porun
    Wang, Yun
    Year published
    2015
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    Abstract
    NdFeO3 is an important candidate material for gas sensors and intermediate-temperature solid oxide fuel cells (IT-SOFC). However, its low conductivity prohibits its applications. In this study, we report that the doping of Ca by partially replacing Nd can effectively increase its conductivity. Through the electronic structure analysis of Nd1−xCaxFeO3 (x = 0.00, 0.25, 0.50, 0.75 or 1.00) based on the first-principles density functional theory calculations, it is found that the hole states introduced by Ca substitution appear just above the Fermi level, which implies a high mobility of electrons/holes along the Fe–O–Fe bonding ...
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    NdFeO3 is an important candidate material for gas sensors and intermediate-temperature solid oxide fuel cells (IT-SOFC). However, its low conductivity prohibits its applications. In this study, we report that the doping of Ca by partially replacing Nd can effectively increase its conductivity. Through the electronic structure analysis of Nd1−xCaxFeO3 (x = 0.00, 0.25, 0.50, 0.75 or 1.00) based on the first-principles density functional theory calculations, it is found that the hole states introduced by Ca substitution appear just above the Fermi level, which implies a high mobility of electrons/holes along the Fe–O–Fe bonding network. Specifically, it becomes easier to form O vacancies after Ca doping. Since the diffusion of O anions occurs through a vacancy hopping mechanism, the ion conductivity is also improved. These findings help us to gain an in-depth understanding of the colossally increased conductivity of Ca doped NdFeO3 and turn the electronic conduction for its practical application in gas sensors and IT-SOFC.
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    Journal Title
    Physical Chemistry Chemical Physics
    Volume
    17
    Issue
    43
    DOI
    https://doi.org/10.1039/c5cp03941j
    Copyright Statement
    © 2015 Royal Society of Chemistry. This is the author-manuscript version of this paper. Reproduced in accordance with the copyright policy of the publisher. Please refer to the journal website for access to the definitive, published version.
    Subject
    Physical sciences
    Chemical sciences
    Macromolecular and materials chemistry not elsewhere classified
    Engineering
    Publication URI
    http://hdl.handle.net/10072/101503
    Collection
    • Journal articles

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