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Issue 34, 2017
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A first principles study of p-type defects in LaCrO3

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Abstract

Recently, Sr-doped LaCrO3 has been experimentally introduced as a new p-type transparent conducting oxide. It is demonstrated that substituting Sr for La results in inducing p-type conductivity in LaCrO3. Performing first principles calculations we study the electronic structure and formation energy of various point defects in LaCrO3. Our results for the formation energies show that in addition to Sr, two more divalent defects, Ca and Ba, substituting for La in LaCrO3, behave as shallow acceptors in line with previous experimental reports. We further demonstrate that under oxygen-poor growth conditions, these shallow acceptors will be compensated by intrinsic donor-like defects (an oxygen vacancy and Cr on an oxygen site), but in the oxygen-rich growth regime the shallow acceptors have the lowest formation energies between all considered defects and will lead to p-type conductivity.

Graphical abstract: A first principles study of p-type defects in LaCrO3

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Publication details

The article was received on 26 May 2017, accepted on 01 Aug 2017 and first published on 01 Aug 2017


Article type: Paper
DOI: 10.1039/C7CP03575F
Citation: Phys. Chem. Chem. Phys., 2017,19, 22870-22876
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    A first principles study of p-type defects in LaCrO3

    S. Dabaghmanesh, N. Sarmadian, E. C. Neyts and B. Partoens, Phys. Chem. Chem. Phys., 2017, 19, 22870
    DOI: 10.1039/C7CP03575F

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