Ab initio study of GaAs(100) surface stability over As2, H2 and N2 as a model for vapor-phase epitaxy of GaAs1-xNx

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Abstract

GaAs(100) c(4×4) surfaces were examined by ab initio calculations, under As2, H2 and N2 gas mixed conditions as a model for GaAs1-xNx vapor-phase epitaxy (VPE) on GaAs(100). Using a simple model consisting of As2 and H2 molecules adsorptions and As/N atom substitutions, it was shown to be possible to examine the crystal growth behavior considering the relative stability of the resulting surfaces against the chemical potential of As2, H2 and N2 gases. Such simple model allows us to draw a picture of the temperature and pressure stability domains for each surfaces that can be linked to specific growth conditions, directly. We found that, using this simple model, it is possible to explain the different N-incorporation regimes observed experimentally at different temperatures, and to predict the transition temperature between these regimes. Additionally, a rational explanation of N-incorporation ratio for each of these regimes is provided. Our model should then lead to a better comprehension and control of the experimental conditions needed to realize a high quality VPE of GaAs1-xNx.

Original languageEnglish
Article number22983
Pages (from-to)6-14
Number of pages9
JournalJournal of Crystal Growth
Volume432
DOIs
Publication statusPublished - Dec 15 2015

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surface stability
Vapor phase epitaxy
vapor phase epitaxy
Gases
Chemical potential
Crystallization
gases
Crystal growth
Superconducting transition temperature
crystal growth
Substitution reactions
transition temperature
gallium arsenide
substitutes
Adsorption
Atoms
Temperature
Molecules
adsorption
temperature

All Science Journal Classification (ASJC) codes

  • Condensed Matter Physics
  • Inorganic Chemistry
  • Materials Chemistry

Cite this

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title = "Ab initio study of GaAs(100) surface stability over As2, H2 and N2 as a model for vapor-phase epitaxy of GaAs1-xNx",
abstract = "GaAs(100) c(4×4) surfaces were examined by ab initio calculations, under As2, H2 and N2 gas mixed conditions as a model for GaAs1-xNx vapor-phase epitaxy (VPE) on GaAs(100). Using a simple model consisting of As2 and H2 molecules adsorptions and As/N atom substitutions, it was shown to be possible to examine the crystal growth behavior considering the relative stability of the resulting surfaces against the chemical potential of As2, H2 and N2 gases. Such simple model allows us to draw a picture of the temperature and pressure stability domains for each surfaces that can be linked to specific growth conditions, directly. We found that, using this simple model, it is possible to explain the different N-incorporation regimes observed experimentally at different temperatures, and to predict the transition temperature between these regimes. Additionally, a rational explanation of N-incorporation ratio for each of these regimes is provided. Our model should then lead to a better comprehension and control of the experimental conditions needed to realize a high quality VPE of GaAs1-xNx.",
author = "Hubert Valencia and Yoshihiro Kangawa and Koichi Kakimoto",
year = "2015",
month = "12",
day = "15",
doi = "10.1016/j.jcrysgro.2015.09.005",
language = "English",
volume = "432",
pages = "6--14",
journal = "Journal of Crystal Growth",
issn = "0022-0248",
publisher = "Elsevier",

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TY - JOUR

T1 - Ab initio study of GaAs(100) surface stability over As2, H2 and N2 as a model for vapor-phase epitaxy of GaAs1-xNx

AU - Valencia, Hubert

AU - Kangawa, Yoshihiro

AU - Kakimoto, Koichi

PY - 2015/12/15

Y1 - 2015/12/15

N2 - GaAs(100) c(4×4) surfaces were examined by ab initio calculations, under As2, H2 and N2 gas mixed conditions as a model for GaAs1-xNx vapor-phase epitaxy (VPE) on GaAs(100). Using a simple model consisting of As2 and H2 molecules adsorptions and As/N atom substitutions, it was shown to be possible to examine the crystal growth behavior considering the relative stability of the resulting surfaces against the chemical potential of As2, H2 and N2 gases. Such simple model allows us to draw a picture of the temperature and pressure stability domains for each surfaces that can be linked to specific growth conditions, directly. We found that, using this simple model, it is possible to explain the different N-incorporation regimes observed experimentally at different temperatures, and to predict the transition temperature between these regimes. Additionally, a rational explanation of N-incorporation ratio for each of these regimes is provided. Our model should then lead to a better comprehension and control of the experimental conditions needed to realize a high quality VPE of GaAs1-xNx.

AB - GaAs(100) c(4×4) surfaces were examined by ab initio calculations, under As2, H2 and N2 gas mixed conditions as a model for GaAs1-xNx vapor-phase epitaxy (VPE) on GaAs(100). Using a simple model consisting of As2 and H2 molecules adsorptions and As/N atom substitutions, it was shown to be possible to examine the crystal growth behavior considering the relative stability of the resulting surfaces against the chemical potential of As2, H2 and N2 gases. Such simple model allows us to draw a picture of the temperature and pressure stability domains for each surfaces that can be linked to specific growth conditions, directly. We found that, using this simple model, it is possible to explain the different N-incorporation regimes observed experimentally at different temperatures, and to predict the transition temperature between these regimes. Additionally, a rational explanation of N-incorporation ratio for each of these regimes is provided. Our model should then lead to a better comprehension and control of the experimental conditions needed to realize a high quality VPE of GaAs1-xNx.

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U2 - 10.1016/j.jcrysgro.2015.09.005

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JF - Journal of Crystal Growth

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