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  Efficient electronic passivation scheme for computing low-symmetry compound semiconductor surfaces in density-functional theory slab calculations

Yoo, S.-H., Lymperakis, L., & Neugebauer, J. (2021). Efficient electronic passivation scheme for computing low-symmetry compound semiconductor surfaces in density-functional theory slab calculations. Physical Review Materials, 5(4): 044605. doi:10.1103/PhysRevMaterials.5.044605.

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Effects of cryogenic temperature on tensile and impact properties in a medium-entropy VCoNi alloy.pdf (Publisher version), 5MB
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Effects of cryogenic temperature on tensile and impact properties in a medium-entropy VCoNi alloy.pdf
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2021
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American Physical Society

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 Creators:
Yoo, Su-Hyun1, Author              
Lymperakis, Liverios2, Author              
Neugebauer, Jörg1, Author              
Affiliations:
1Computational Materials Design, Max-Planck-Institut für Eisenforschung GmbH, Max Planck Society, ou_1863337              
2Microstructure, Computational Materials Design, Max-Planck-Institut für Eisenforschung GmbH, Max Planck Society, ou_1863344              

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Free keywords: Atoms; Computation theory; Dangling bonds; Energy gap; II-VI semiconductors; Passivation; Polymethyl methacrylates; Zinc sulfide, Compound semiconductors; Device application; Electron counting; Electronic passivation; Fundamental band gap; High throughput; Low-symmetry surfaces; Pseudo-hydrogen, Density functional theory
 Abstract: Removing artificial bands from the back side of surface slabs with pseudohydrogen atoms has become the method of choice to boost the convergence of density-functional theory (DFT) surface calculation with respect to slab thickness. In this paper we apply this approach to semipolar compound semiconductor surfaces, which have recently become attractive for device applications. We show that approaches employing saturation of dangling bonds by pseudohydrogen atoms alone are inadequate to properly passivate the surfaces, remove spurious surface states from the fundamental band gap, and achieve flat band conditions in the slab. We propose and successfully apply to technologically interesting semipolar wurtzite surfaces of III-N, III-V, and II-VI semiconductors a reconstruction-inspired passivation scheme that utilizes native anions to passivate cation dangling bonds and pseudohydrogen atoms to obey the electron counting rule and compensate for polarization-induced surface-bound charges. This scheme is generic and robust and can be straightforwardly implemented in DFT investigations of low-symmetry surfaces as well as in high-throughput and machine learning studies. © 2021 authors.

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Language(s): eng - English
 Dates: 2021-04-16
 Publication Status: Published in print
 Pages: -
 Publishing info: -
 Table of Contents: -
 Rev. Type: Peer
 Identifiers: DOI: 10.1103/PhysRevMaterials.5.044605
 Degree: -

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Project name : This project has received funding from the ECSEL Joint Undertaking (JU) project UltimateGaN under Grant Agreement No. 826392. The JU receives support from the European Union's Horizon 2020 research and innovation program and Austria, Belgium, Germany, Italy, Slovakia, Spain, Sweden, Norway, and Switzerland.
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Title: Physical Review Materials
  Abbreviation : Phys. Rev. Mater.
Source Genre: Journal
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Publ. Info: College Park, MD : American Physical Society
Pages: 9 Volume / Issue: 5 (4) Sequence Number: 044605 Start / End Page: - Identifier: ISSN: 2475-9953
CoNE: https://pure.mpg.de/cone/journals/resource/2475-9953