Crystal growth of GaN on (0 0 0 1) face by HVPE: Ab initio simulations

Paweł Kempisty, Stanisław Krukowski

Research output: Contribution to journalArticle

12 Citations (Scopus)

Abstract

Crystal growth of gallium nitride on GaN(0 0 0 1) surface by hydrogen vapor phase epitaxy (HVPE) was modeled using ab initio quantum mechanical density functional theory (QM DFT) calculations. These calculations employed SIESTA package, suitable for bulk and surface calculations [J.M. Soler, E. Artacho, J.D. Gale, Alberto García, J. Junquera, P. Ordejón, D. Sánchez-Portal, J. Phys.: Condens. Matter 14 (2002) 2745; P. Ordejón, D.A. Drabold, M.P. Grumbach, R.M. Martin, Phys. Rev. B 48 (1993) 14,646; P. Ordejón, D.A. Drabold, M.P. Grumbach, R.M. Martin Phys. Rev. B 51 (1995) 1456]. The GaN(0 0 0 1) surface model was 2-d supercell, consisting of a GaN slab and an empty zone, perfectly suited for the simulations of the surface properties and surface processes. The simulations include the impingement of the ammonia molecule on the GaN(0 0 0 1) face. The influence of the presence of hydrogen was analyzed. The simulation results indicate that the adsorption of ammonia occurs without energy barrier. Since, ammonia dominates in the vapor phase during HVPE growth, the state of GaN (0 0 0 1) surface is nitrogen-rich (N-rich). Subsequently, the adsorption of other chemical species, such as HCl, GaCl and H2 of the GaN surface was considered. These calculations were made for GaN surface covered by N atoms and by NH2 radicals. Additionally, the desorption process of the gallium from GaN(0 0 0 1) face was also modeled. These results indicate that GaCl molecule is strongly attached to the surface. In addition, the Ga desorption from the surface is extremely costly process in terms of the energy. These results indicate that the growth rate of gallium nitride is determined by the magnitude of gallium flux as observed in typical MOVPE and HVPE processes.

Original languageEnglish
Pages (from-to)900-905
Number of pages6
JournalJournal of Crystal Growth
Volume310
Issue number5
DOIs
Publication statusPublished - Mar 1 2008
Externally publishedYes

Fingerprint

Vapor phase epitaxy
Crystallization
Crystal growth
vapor phase epitaxy
crystal growth
Hydrogen
hydrogen
simulation
Ammonia
ammonia
Gallium nitride
Gallium
gallium nitrides
gallium
Desorption
desorption
Adsorption
Metallorganic vapor phase epitaxy
Molecules
adsorption

All Science Journal Classification (ASJC) codes

  • Condensed Matter Physics
  • Inorganic Chemistry
  • Materials Chemistry

Cite this

Crystal growth of GaN on (0 0 0 1) face by HVPE : Ab initio simulations. / Kempisty, Paweł; Krukowski, Stanisław.

In: Journal of Crystal Growth, Vol. 310, No. 5, 01.03.2008, p. 900-905.

Research output: Contribution to journalArticle

@article{8582130f60a54233bc41817b97a25670,
title = "Crystal growth of GaN on (0 0 0 1) face by HVPE: Ab initio simulations",
abstract = "Crystal growth of gallium nitride on GaN(0 0 0 1) surface by hydrogen vapor phase epitaxy (HVPE) was modeled using ab initio quantum mechanical density functional theory (QM DFT) calculations. These calculations employed SIESTA package, suitable for bulk and surface calculations [J.M. Soler, E. Artacho, J.D. Gale, Alberto Garc{\'i}a, J. Junquera, P. Ordej{\'o}n, D. S{\'a}nchez-Portal, J. Phys.: Condens. Matter 14 (2002) 2745; P. Ordej{\'o}n, D.A. Drabold, M.P. Grumbach, R.M. Martin, Phys. Rev. B 48 (1993) 14,646; P. Ordej{\'o}n, D.A. Drabold, M.P. Grumbach, R.M. Martin Phys. Rev. B 51 (1995) 1456]. The GaN(0 0 0 1) surface model was 2-d supercell, consisting of a GaN slab and an empty zone, perfectly suited for the simulations of the surface properties and surface processes. The simulations include the impingement of the ammonia molecule on the GaN(0 0 0 1) face. The influence of the presence of hydrogen was analyzed. The simulation results indicate that the adsorption of ammonia occurs without energy barrier. Since, ammonia dominates in the vapor phase during HVPE growth, the state of GaN (0 0 0 1) surface is nitrogen-rich (N-rich). Subsequently, the adsorption of other chemical species, such as HCl, GaCl and H2 of the GaN surface was considered. These calculations were made for GaN surface covered by N atoms and by NH2 radicals. Additionally, the desorption process of the gallium from GaN(0 0 0 1) face was also modeled. These results indicate that GaCl molecule is strongly attached to the surface. In addition, the Ga desorption from the surface is extremely costly process in terms of the energy. These results indicate that the growth rate of gallium nitride is determined by the magnitude of gallium flux as observed in typical MOVPE and HVPE processes.",
author = "Paweł Kempisty and Stanisław Krukowski",
year = "2008",
month = "3",
day = "1",
doi = "10.1016/j.jcrysgro.2007.11.061",
language = "English",
volume = "310",
pages = "900--905",
journal = "Journal of Crystal Growth",
issn = "0022-0248",
publisher = "Elsevier",
number = "5",

}

TY - JOUR

T1 - Crystal growth of GaN on (0 0 0 1) face by HVPE

T2 - Ab initio simulations

AU - Kempisty, Paweł

AU - Krukowski, Stanisław

PY - 2008/3/1

Y1 - 2008/3/1

N2 - Crystal growth of gallium nitride on GaN(0 0 0 1) surface by hydrogen vapor phase epitaxy (HVPE) was modeled using ab initio quantum mechanical density functional theory (QM DFT) calculations. These calculations employed SIESTA package, suitable for bulk and surface calculations [J.M. Soler, E. Artacho, J.D. Gale, Alberto García, J. Junquera, P. Ordejón, D. Sánchez-Portal, J. Phys.: Condens. Matter 14 (2002) 2745; P. Ordejón, D.A. Drabold, M.P. Grumbach, R.M. Martin, Phys. Rev. B 48 (1993) 14,646; P. Ordejón, D.A. Drabold, M.P. Grumbach, R.M. Martin Phys. Rev. B 51 (1995) 1456]. The GaN(0 0 0 1) surface model was 2-d supercell, consisting of a GaN slab and an empty zone, perfectly suited for the simulations of the surface properties and surface processes. The simulations include the impingement of the ammonia molecule on the GaN(0 0 0 1) face. The influence of the presence of hydrogen was analyzed. The simulation results indicate that the adsorption of ammonia occurs without energy barrier. Since, ammonia dominates in the vapor phase during HVPE growth, the state of GaN (0 0 0 1) surface is nitrogen-rich (N-rich). Subsequently, the adsorption of other chemical species, such as HCl, GaCl and H2 of the GaN surface was considered. These calculations were made for GaN surface covered by N atoms and by NH2 radicals. Additionally, the desorption process of the gallium from GaN(0 0 0 1) face was also modeled. These results indicate that GaCl molecule is strongly attached to the surface. In addition, the Ga desorption from the surface is extremely costly process in terms of the energy. These results indicate that the growth rate of gallium nitride is determined by the magnitude of gallium flux as observed in typical MOVPE and HVPE processes.

AB - Crystal growth of gallium nitride on GaN(0 0 0 1) surface by hydrogen vapor phase epitaxy (HVPE) was modeled using ab initio quantum mechanical density functional theory (QM DFT) calculations. These calculations employed SIESTA package, suitable for bulk and surface calculations [J.M. Soler, E. Artacho, J.D. Gale, Alberto García, J. Junquera, P. Ordejón, D. Sánchez-Portal, J. Phys.: Condens. Matter 14 (2002) 2745; P. Ordejón, D.A. Drabold, M.P. Grumbach, R.M. Martin, Phys. Rev. B 48 (1993) 14,646; P. Ordejón, D.A. Drabold, M.P. Grumbach, R.M. Martin Phys. Rev. B 51 (1995) 1456]. The GaN(0 0 0 1) surface model was 2-d supercell, consisting of a GaN slab and an empty zone, perfectly suited for the simulations of the surface properties and surface processes. The simulations include the impingement of the ammonia molecule on the GaN(0 0 0 1) face. The influence of the presence of hydrogen was analyzed. The simulation results indicate that the adsorption of ammonia occurs without energy barrier. Since, ammonia dominates in the vapor phase during HVPE growth, the state of GaN (0 0 0 1) surface is nitrogen-rich (N-rich). Subsequently, the adsorption of other chemical species, such as HCl, GaCl and H2 of the GaN surface was considered. These calculations were made for GaN surface covered by N atoms and by NH2 radicals. Additionally, the desorption process of the gallium from GaN(0 0 0 1) face was also modeled. These results indicate that GaCl molecule is strongly attached to the surface. In addition, the Ga desorption from the surface is extremely costly process in terms of the energy. These results indicate that the growth rate of gallium nitride is determined by the magnitude of gallium flux as observed in typical MOVPE and HVPE processes.

UR - http://www.scopus.com/inward/record.url?scp=39449135875&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=39449135875&partnerID=8YFLogxK

U2 - 10.1016/j.jcrysgro.2007.11.061

DO - 10.1016/j.jcrysgro.2007.11.061

M3 - Article

AN - SCOPUS:39449135875

VL - 310

SP - 900

EP - 905

JO - Journal of Crystal Growth

JF - Journal of Crystal Growth

SN - 0022-0248

IS - 5

ER -