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Theoretical adlayer surface morphology of wurtzite 2 × 2 reconstructions of the GaN (0001) surface

Timon, V.; Brand, S.; Clark, S.J.; Abram, R.A.

Authors

V. Timon

S. Brand



Abstract

In the first-principles calculations presented here we employ a density functional formalism using a pseudopotential plane-wave basis set in order to obtain the minimum energy configurations of various GaN(0001) 2 × 2 surfaces involving N atoms. The calculated formation energies of the 2 × 2 ideal model are compared with a previously proposed laterally contracted Ga bilayer model. We show how the order and stability of the different reconstructions are influenced by the choice of the standard 2 × 2 ideal or contracted bilayer model. On the basis of these results, we have characterized the effect on the adlayer surface of N segregation on the top of the surface, and the stability dependence on the number of substitutions for the different models employed. Our results predict that not all the adlayer structures containing nitrogen are unstable relative to the commonly considered N (H3) adatom configuration.

Citation

Timon, V., Brand, S., Clark, S., & Abram, R. (2005). Theoretical adlayer surface morphology of wurtzite 2 × 2 reconstructions of the GaN (0001) surface. Journal of Physics: Condensed Matter, 17(1), 17-26. https://doi.org/10.1088/0953-8984/17/1/002

Journal Article Type Article
Publication Date Jan 12, 2005
Deposit Date Dec 16, 2010
Journal Journal of Physics: Condensed Matter
Print ISSN 0953-8984
Electronic ISSN 1361-648X
Publisher IOP Publishing
Peer Reviewed Peer Reviewed
Volume 17
Issue 1
Pages 17-26
DOI https://doi.org/10.1088/0953-8984/17/1/002