General aspects of the vapor growth of semiconductor crystals - A study based on DFT simulations of the NH3/NH2 covered GaN(0001) surface in hydrogen ambient

Paweł Kempisty, Paweł Strak, Konrad Sakowski, Stanisław Krukowski

Research output: Contribution to journalArticle

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Abstract

Vapor growth of semiconductors is analyzed using recently obtained dependence of the adsorption energy on the electron charge transfer between the surface adsorbed species and the bulk [Krukowski et al. J. Appl. Phys. 114 (2013) 063507, Kempisty et al. ArXiv1307.5778 (2013)]. Ab initio calculations were performed to study the physical properties of GaN(0001) surface in ammonia-rich conditions, i.e. covered by mixture of NH3 molecules and NH2 radicals. The Fermi level is pinned at valence band maximum (VBM) and conduction band minimum (CBM) for full coverage by NH3 molecules and NH2 radicals, respectively. For the crossover content of ammonia of about 25% monolayer (ML), the Fermi level is unpinned. It was shown that hydrogen adsorption energy depends on the doping in the bulk for the unpinned Fermi level, i.e. for this coverage. Surface structure thermodynamic and mechanical stability criteria are defined and compared. Mechanical stability of the coverage of such surfaces was checked by determination of the desorption energy of hydrogen molecules. Thermodynamic stability analysis indicates that initially equilibrium hydrogen vapor partial pressure steeply increases with NH3 content to attain the crossover NH3/NH2 coverage, i.e. the unpinned Fermi level condition. For such condition the entire range of experimentally accessible pressures belongs showing that vapor growth of semiconductor crystals occurs predominantly for unpinned Fermi level at the surface, i.e. for flat bands. Accordingly, adsorption energy of most species depends on the doping in the bulk that is based on the possible molecular scenario explaining dependence of the growth and the doping of semiconductor crystals on the doping in the bulk.

Original languageEnglish
Pages (from-to)71-79
Number of pages9
JournalJournal of Crystal Growth
Volume390
DOIs
Publication statusPublished - Mar 15 2014
Externally publishedYes

Fingerprint

Crystallization
Fermi level
Discrete Fourier transforms
Hydrogen
Vapors
vapors
Semiconductor materials
Crystals
Doping (additives)
hydrogen
Mechanical stability
crystals
Ammonia
Adsorption
simulation
Molecules
adsorption
ammonia
crossovers
Thermodynamic stability

All Science Journal Classification (ASJC) codes

  • Condensed Matter Physics
  • Inorganic Chemistry
  • Materials Chemistry

Cite this

General aspects of the vapor growth of semiconductor crystals - A study based on DFT simulations of the NH3/NH2 covered GaN(0001) surface in hydrogen ambient. / Kempisty, Paweł; Strak, Paweł; Sakowski, Konrad; Krukowski, Stanisław.

In: Journal of Crystal Growth, Vol. 390, 15.03.2014, p. 71-79.

Research output: Contribution to journalArticle

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