Jump to main content
Jump to site search


Effect of oxygen vacancies on electrical conductivity of La0.5Sr0.5FeO3−δ from first-principles calculations

Author affiliations

Abstract

We use first-principles density functional theory calculations to understand how oxygen vacancies degrade the electrical conductivity of mixed ionic-electronic conductor (MIEC) at low oxygen partial pressure (PO2). Analysis focused on La0.5Sr0.5FeO3−δ, which shows the highest mixed conductivity among cobalt-free iron-based perovskite oxides. Calculation results show that hole compensation by electrons released from oxygen vacancies lowers the electrical conductivity and eventually leads to metal-to-semiconductor transition at low PO2. Analyses of effective mass change and charge-density show that holes are the major charge carrier of electrical conductivity, but the contribution of electrons to conductivity increases as temperature increases. We suggest several possible ways to reduce the degradation of electrical conductivity at low PO2. Our results provide guidelines to design highly effective oxygen-selective membranes.

Graphical abstract: Effect of oxygen vacancies on electrical conductivity of La0.5Sr0.5FeO3−δ from first-principles calculations

Back to tab navigation

Supplementary files

Article information


Submitted
21 Nov 2019
Accepted
16 Jan 2020
First published
18 Jan 2020

J. Mater. Chem. A, 2020, Advance Article
Article type
Paper

Effect of oxygen vacancies on electrical conductivity of La0.5Sr0.5FeO3−δ from first-principles calculations

Y. Shin, K. Doh, S. H. Kim, J. H. Lee, H. Bae, S. Song and D. Lee, J. Mater. Chem. A, 2020, Advance Article , DOI: 10.1039/C9TA12734H

Social activity

Search articles by author

Spotlight

Advertisements