Ab initio calculation of the stoichiometry and structure of the (0001) surfaces of GaN and AIN

Jürgen Fritsch, Otto F. Sankey, Kevin Schmidt, John B. Page

Research output: Contribution to journalArticle

84 Citations (Scopus)

Abstract

We have investigated the stoichiometry and the atomic and electronic structure of the anion- and cationterminated (0001) surfaces of wurtzite-phase GaN and AIN, using ab initio local-orbital calculations based on the local-density approximation and the pseudopotential method. All stable surface configurations studied differ in atomic composition and periodicity from the ideal bulklike termination. We compare the total energy computed for various p(2×2) geometries of GaN and AIN(0001). Vacancy structures are found to be the most stable configurations for the anion- and cation-terminated surfaces. For metal-rich growth conditions, our calculations favor the adsorption of metal atoms on the cation-terminated surface. Anion- and cation-derived dangling-bond states appear in the bulk band gap as a result of the formation of vacancies or the adsorption of group-III atoms. Flat surfaces of both types are found to be stabilized by a 3/4 ML adsorption of hydrogen.

Original languageEnglish (US)
Pages (from-to)15360-15371
Number of pages12
JournalPhysical Review B - Condensed Matter and Materials Physics
Volume57
Issue number24
StatePublished - 1998

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Stoichiometry
stoichiometry
Anions
Cations
anions
cations
Negative ions
Positive ions
adsorption
Adsorption
Vacancies
Metals
Crystal atomic structure
configurations
Orbital calculations
Local density approximation
Atoms
Dangling bonds
atomic structure
wurtzite

ASJC Scopus subject areas

  • Condensed Matter Physics

Cite this

Ab initio calculation of the stoichiometry and structure of the (0001) surfaces of GaN and AIN. / Fritsch, Jürgen; Sankey, Otto F.; Schmidt, Kevin; Page, John B.

In: Physical Review B - Condensed Matter and Materials Physics, Vol. 57, No. 24, 1998, p. 15360-15371.

Research output: Contribution to journalArticle

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