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Defect chemistry of p-type perovskite oxide La0.2Sr0.8FeO3-δ: a combined experimental and computational study

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Abstract

In this study, the mass and charge transport properties of La0.2Sr0.8FeO3-δ have been investigated by deploying defect chemical analysis. From the thermo-gravimetric analysis and DC 4-probe method, oxygen non-stoichiometry (δ) and total electrical conductivity (σ) were examined as functions of temperature (750 < T/°C < 900) and partial pressure of oxygen (10–20 < Po2 /atm < 0.21). The standard enthalpy and entropy changes of reactions and the defect concentrations were calculated from the defect chemical relation. Relative partial molar quantities of mixing of component oxygen were also calculated from both Gibbs–Helmholtz relation and the statistical thermodynamic model. The semiconductor-like conducting behavior due to the localized electrons/holes was observed as with the variation of δ. Electron/hole mobility and oxygen ion partial conductivity were also quantitatively extracted based on the defect structure. Furthermore, first-principles density functional theory (DFT) calculations predict oxidation in Po2 regime Po2 > 10–15–10–12 atm (750–900 °C) can release extra holes and eventually increase electrical conductivity.

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Acknowledgements

This work was supported by the Technology Development Program to Solve Climate Changes of the National Research Foundation (NRF) grant funded by the Korea government (Ministry of Science and ICT) (NRF-2017M1A2A2044927) and Korea Institute of Energy Technology Evaluation and Planning (KETEP) and the Ministry of Trade, Industry & Energy (MOTIE) of the Republic of Korea (No. 20213030040110).

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  1. Ionics Lab, School of Materials Science and Engineering, Chonnam National University, 77, Yongbong-ro, Buk-gu, Gwang-Ju, 500-757, Republic of Korea

    Hohan Bae, Lakshya Mathur & Sun-Ju Song

  2. Department of Materials Science and Engineering, Pohang University Science and Technology, Pohang, 37673, Republic of Korea

    Yonghun Shin & Donghwa Lee

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Bae, H., Shin, Y., Mathur, L. et al. Defect chemistry of p-type perovskite oxide La0.2Sr0.8FeO3-δ: a combined experimental and computational study. J. Korean Ceram. Soc. 59, 876–888 (2022). https://doi.org/10.1007/s43207-022-00237-6

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