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  Ab-initio study of boron incorporation and compositional limits at GaN and AlN (0001) surfaces

Lymperakis, L. (2018). Ab-initio study of boron incorporation and compositional limits at GaN and AlN (0001) surfaces. AIP Advances, 8(6): 065301. doi:10.1063/1.5029339.

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Item Permalink: http://hdl.handle.net/21.11116/0000-0001-E767-7 Version Permalink: http://hdl.handle.net/21.11116/0000-0001-E76A-4
Genre: Journal Article

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 Creators:
Lymperakis, Liverios1, Author              
Affiliations:
1Microstructure, Computational Materials Design, Max-Planck-Institut für Eisenforschung GmbH, Max Planck Society, ou_1863344              

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Free keywords: Aluminum nitride; Boron; Calculations; Chemical beam epitaxy; Density functional theory; Gallium nitride; Metallorganic chemical vapor deposition; Molecular beam epitaxy; Organic chemicals; Organometallics; Solubility, A3. metal organic chemical vapor deposition (MOCVD); Ab initio study; B incorporation; Boron incorporations; Growth conditions; Re-hybridization; Solubility limits, III-V semiconductors
 Abstract: Density functional theory calculations are employed to investigate B incorporation at the GaN(0001) and AlN(0001) surfaces. It is found that under typical metal-organic chemical vapor deposition (MOCVD) and metal rich molecular beam epitaxy (MBE) conditions, the maximum B contents at the surfaces are in the order of 3 for GaN and 15 for AlN. Under MBE N-rich growth conditions the calculations reveal a rehybridization enhanced solubility mechanism that dominates at the surface. This mechanism offers a promising route to kinetically stabilize B contents above the bulk solubility limit and as high as 25. © 2018 Author(s).

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Language(s): eng - English
 Dates: 2018-06-01
 Publication Status: Published in print
 Pages: -
 Publishing info: -
 Table of Contents: -
 Rev. Method: Peer
 Identifiers: DOI: 10.1063/1.5029339
BibTex Citekey: Lymperakis2018
 Degree: -

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Title: AIP Advances
  Abbreviation : AIP Adv.
Source Genre: Journal
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Affiliations:
Publ. Info: Melville, NY, USA : American Institute of Physics
Pages: - Volume / Issue: 8 (6) Sequence Number: 065301 Start / End Page: - Identifier: ISSN: 2158-3226
CoNE: /journals/resource/21583226