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  Selective Solvent-Induced Stabilization of Polar Oxide Surfaces in an Electrochemical Environment

Yoo, S.-H., Todorova, M., & Neugebauer, J. (2018). Selective Solvent-Induced Stabilization of Polar Oxide Surfaces in an Electrochemical Environment. Physical Review Letters, 120(6): 066101. doi:10.1103/PhysRevLett.120.066101.

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Item Permalink: http://hdl.handle.net/21.11116/0000-0001-E7D9-6 Version Permalink: http://hdl.handle.net/21.11116/0000-0001-E7DA-5
Genre: Journal Article

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 Creators:
Yoo, Su-Hyun1, Author              
Todorova, Mira1, Author              
Neugebauer, Jörg1, Author              
Affiliations:
1Computational Materials Design, Max-Planck-Institut für Eisenforschung GmbH, Max Planck Society, ou_1863337              

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Free keywords: Thermodynamic stability; Wide band gap semiconductors, Electrochemical environments; High selectivity; In-vacuum; Polar oxide surfaces; Selective solvents; Semiconducting structures; Solvation effect; Surface phase, Density functional theory
 Abstract: The impact of an electrochemical environment on the thermodynamic stability of polar oxide surfaces is investigated for the example of ZnO(0001) surfaces immersed in water using density functional theory calculations. We show that solvation effects are highly selective: They have little effect on surfaces showing a metallic character, but largely stabilize semiconducting structures, particularly those that have a high electrostatic penalty in vacuum. The high selectivity is shown to have direct consequences for the surface phase diagram and explains, e.g., why certain surface structures could be observed only in an electrochemical environment. © 2018 American Physical Society.

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Language(s): eng - English
 Dates: 2018-02-07
 Publication Status: Published in print
 Pages: -
 Publishing info: -
 Table of Contents: -
 Rev. Method: Peer
 Identifiers: DOI: 10.1103/PhysRevLett.120.066101
BibTex Citekey: Yoo2018
 Degree: -

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Title: Physical Review Letters
  Abbreviation : Phys. Rev. Lett.
Source Genre: Journal
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Publ. Info: Woodbury, N.Y. : American Physical Society
Pages: - Volume / Issue: 120 (6) Sequence Number: 066101 Start / End Page: - Identifier: ISSN: 0031-9007
CoNE: /journals/resource/954925433406_1