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

Literature Information

Publication Date 2015-09-28
DOI 10.1039/C5CP03941J
Impact Factor 3.676
Authors

You Wang, Yun Wang, Wei Ren, Porun Liu, Huijun Zhao, Jun Chen, Jinxia Deng, Xianran Xing


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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 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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Source Journal

Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics
CiteScore: 5.5
Self-citation Rate: 10.3%
Articles per Year: 3036

Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.

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