A theoretical study of O chemisorption on GaN (0001)/(0001) surfaces

J Elsner, R Gutierrez, B Hourahine, R Jones, M Haugk, Th Frauenheim

Research output: Contribution to journalArticle

17 Citations (Scopus)

Abstract

We present a theoretical study of atomic structures and formation energies for a variety of possible oxygen induced reconstructions at the GaN (0 0 0 1) and (0 0 0 1̄) surfaces. We find that at the nominally Ga terminated (0 0 0 1) surface a coverage of ΘO=0.375 ML on top of the ideal surface is stable. Only in a very oxygen rich environment a full monolayer of O can be adsorbed at the ideal surface. On top of the Ga atop structure at the (0 0 0 1) surface, which consists of a Ga layer on top of the ideal surface, a full monolayer of oxygen is stable. At the nominally N terminated (0 0 0 1̄) surface which is usually found to exhibit the Ga atop reconstruction the most stable surfaces have oxygen coverages of ΘO=0.75 ML and ΘO=1.0 ML depending on the oxygen chemical potential. In all stable structures O is exclusively bound to Ga.
LanguageEnglish
Pages953-958
Number of pages6
JournalSolid State Communications
Volume108
Issue number12
DOIs
Publication statusPublished - 20 Nov 1998

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Chemisorption
chemisorption
Oxygen
oxygen
Monolayers
Chemical potential
energy of formation
atomic structure

Keywords

  • atomic structures
  • formation energies
  • GaN surfaces
  • oxygen

Cite this

Elsner, J ; Gutierrez, R ; Hourahine, B ; Jones, R ; Haugk, M ; Frauenheim, Th. / A theoretical study of O chemisorption on GaN (0001)/(0001) surfaces. In: Solid State Communications. 1998 ; Vol. 108, No. 12. pp. 953-958.
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Elsner, J, Gutierrez, R, Hourahine, B, Jones, R, Haugk, M & Frauenheim, T 1998, 'A theoretical study of O chemisorption on GaN (0001)/(0001) surfaces' Solid State Communications, vol. 108, no. 12, pp. 953-958. https://doi.org/10.1016/S0038-1098(98)00465-7

A theoretical study of O chemisorption on GaN (0001)/(0001) surfaces. / Elsner, J; Gutierrez, R; Hourahine, B; Jones, R; Haugk, M; Frauenheim, Th.

In: Solid State Communications, Vol. 108, No. 12, 20.11.1998, p. 953-958.

Research output: Contribution to journalArticle

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AU - Frauenheim, Th

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