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
N1 - Funding Information:
The present study was supported by New Energy and Industrial Technology Development Organization (NEDO) as part of the Innovative Photo-voltaic Technology R&D program, under the Ministry of Economy, Trade and Industry, Japan.
Publisher Copyright:
© 2015 Elsevier B.V.
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
DO - 10.1016/j.jcrysgro.2015.09.005
M3 - Article
AN - SCOPUS:84943412031
SN - 0022-0248
VL - 432
SP - 6
EP - 14
JO - Journal of Crystal Growth
JF - Journal of Crystal Growth
M1 - 22983
ER -