Adsorption of ammonia on hydrogen covered GaN(0001) surface - Density Functional Theory study

Paweł Kempisty, Paweł Strak, Konrad Sakowski, Stanisław Krukowski

Research output: Contribution to journalArticle

8 Citations (Scopus)

Abstract

Density Functional Theory (DFT) simulations of ammonia adsorption at clean and H-covered surface confirmed that ammonia may dissociate into NH2radical and H adatom or remain in the molecular form. The remaining hydrogen atoms are attached to Ga atoms where the charge transfer to the surface is possible. The calculations show that for the molecular process, the ammonia adsorption energy is close to 2.0 eV, independent of hydrogen coverage. The dissociative process is strongly H-coverage dependent, for low H-coverage the adsorption energy is close to 2.8 eV, for high coverage changes by more than 4 eV reaching negative values. Thus for low coverage the energetically preferred adsorption is dissociative, for high is molecular. The dissociation energy and preferred mode change are related to the change of the Fermi level pinning from Ga broken bond state to valence band maximum (VBM), confirming the decisive role of charge transfer in the adsorption processes.

Original languageEnglish
Pages (from-to)514-517
Number of pages4
JournalJournal of Crystal Growth
Volume401
DOIs
Publication statusPublished - Sep 1 2014

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Ammonia
Density functional theory
ammonia
Hydrogen
density functional theory
Adsorption
adsorption
hydrogen
Charge transfer
charge transfer
Atoms
Adatoms
Valence bands
Fermi level
adatoms
energy
hydrogen atoms
dissociation
valence
atoms

All Science Journal Classification (ASJC) codes

  • Condensed Matter Physics
  • Inorganic Chemistry
  • Materials Chemistry

Cite this

Adsorption of ammonia on hydrogen covered GaN(0001) surface - Density Functional Theory study. / Kempisty, Paweł; Strak, Paweł; Sakowski, Konrad; Krukowski, Stanisław.

In: Journal of Crystal Growth, Vol. 401, 01.09.2014, p. 514-517.

Research output: Contribution to journalArticle

Kempisty, Paweł ; Strak, Paweł ; Sakowski, Konrad ; Krukowski, Stanisław. / Adsorption of ammonia on hydrogen covered GaN(0001) surface - Density Functional Theory study. In: Journal of Crystal Growth. 2014 ; Vol. 401. pp. 514-517.
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