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

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

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 ar...

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Main Author: L. Lymperakis
Format: Article
Language:English
Published: AIP Publishing LLC 2018-06-01
Series:AIP Advances
Online Access:http://dx.doi.org/10.1063/1.5029339
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spelling doaj-a80fdf811fa24db4a727f53c25cca1d22020-11-25T01:17:22ZengAIP Publishing LLCAIP Advances2158-32262018-06-0186065301065301-710.1063/1.5029339055805ADVAb-initio study of boron incorporation and compositional limits at GaN and AlN (0001) surfacesL. Lymperakis0Max-Planck-Institut für Eisenforschung GmbH, Max-Planck-Straße 1, 40237 Düsseldorf, GermanyDensity 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%.http://dx.doi.org/10.1063/1.5029339
collection DOAJ
language English
format Article
sources DOAJ
author L. Lymperakis
spellingShingle L. Lymperakis
Ab-initio study of boron incorporation and compositional limits at GaN and AlN (0001) surfaces
AIP Advances
author_facet L. Lymperakis
author_sort L. Lymperakis
title Ab-initio study of boron incorporation and compositional limits at GaN and AlN (0001) surfaces
title_short Ab-initio study of boron incorporation and compositional limits at GaN and AlN (0001) surfaces
title_full Ab-initio study of boron incorporation and compositional limits at GaN and AlN (0001) surfaces
title_fullStr Ab-initio study of boron incorporation and compositional limits at GaN and AlN (0001) surfaces
title_full_unstemmed Ab-initio study of boron incorporation and compositional limits at GaN and AlN (0001) surfaces
title_sort ab-initio study of boron incorporation and compositional limits at gan and aln (0001) surfaces
publisher AIP Publishing LLC
series AIP Advances
issn 2158-3226
publishDate 2018-06-01
description 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%.
url http://dx.doi.org/10.1063/1.5029339
work_keys_str_mv AT llymperakis abinitiostudyofboronincorporationandcompositionallimitsatganandaln0001surfaces
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