Polarity compensation mechanisms on the perovskite surface KTaO 3 (001)

Setvin, Martin; Reticcioli, Michele; Poelzleitner, Flora; Hulva, Jan; Schmid, Michael; Boatner, Lynn A.; Franchini, Cesare; Diebold, Ulrike

doi:10.1126/science.aar2287

Title: Polarity compensation mechanisms on the perovskite surface KTaO ₃ (001)

Journal Article · Thu Feb 01 00:00:00 EST 2018 · Science

DOI:https://doi.org/10.1126/science.aar2287· OSTI ID:1437315

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; Hulva, Jan;

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The stacking of alternating charged planes in ionic crystals creates a diverging electrostatic energy—a “polar catastrophe”—that must be compensated at the surface. We used scanning probe microscopies and density functional theory to study compensation mechanisms at the perovskite potassium tantalate (KTaO₃) (001) surface as increasing degrees of freedom were enabled. The as-cleaved surface in vacuum is frozen in place but immediately responds with an insulator-to-metal transition and possibly ferroelectric lattice distortions. Annealing in vacuum allows the formation of isolated oxygen vacancies, followed by a complete rearrangement of the top layers into an ordered pattern of KO and TaO₂ stripes. The optimal solution is found after exposure to water vapor through the formation of a hydroxylated overlayer with ideal geometry and charge.

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Research Organization:: Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States)

Sponsoring Organization:: USDOE

Grant/Contract Number:: Office of Science, Basic Energy Sciences, Materials Sciences and Engineering Division; AC05-00OR22725

OSTI ID:: 1437315

Alternate ID(s):: OSTI ID: 1429191

Journal Information:: Science, Journal Name: Science Vol. 359 Journal Issue: 6375; ISSN 0036-8075

Publisher:: American Association for the Advancement of Science (AAAS)Copyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 62 works

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Insights into Crystal Facets of Perovskite SrSnO ₃ as High‐Performance Photocatalysts toward Environmental Remediation Zhang, Xinhua; Hu, Jindou; Cao, Yali Chemistry – A European Journal, Vol. 24, Issue 53 https://doi.org/10.1002/chem.201803244	journal	August 2018
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Strain-driven carrier-type switching of surface two-dimensional electron and hole gases in a KTaO ₃ thin film Zhang, Xue-Jing; Liu, Bang-Gui Physical Chemistry Chemical Physics, Vol. 20, Issue 37 https://doi.org/10.1039/c8cp03650k	journal	January 2018
Surface termination effects on the oxygen reduction reaction rate at fuel cell cathodes Mastrikov, Yuri A.; Merkle, Rotraut; Kotomin, Eugene A. Journal of Materials Chemistry A, Vol. 6, Issue 25 https://doi.org/10.1039/c8ta02058b	journal	January 2018
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