First-principles calculations of 2x2 reconstructions of GaN(0001) surfaces involving N, Al, Ga, In, and as atoms

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

Abstract

The ab initio studies presented here employed a pseudopotential-plane-wave method in order to obtain the minimum-energy configurations of various 22 GaN0001 surfaces involving N, Al, Ga, In, and As atoms. Comparison of the various possible reconstructions allows predictions to be made regarding the most energetically favorable configurations. Such comparisons depend on the value of the effective chemical potential of each atomic species, which can be related directly to experimental growth conditions. The most stable structure as a function of chemical potentials is determined. Based on these results we have characterized the effect of N in the adlayer surface and the stability dependence with number of substitutions as a function of the model employed and the possible surfactant character of some of the added atoms. Surface phase diagrams as a function of the chemical potential have been calculated to show the phase transition between the different reconstructions.

Citation

Timon, V., Brand, S., Clark, S., Gibson, M., & Abram, R. (2005). First-principles calculations of 2x2 reconstructions of GaN(0001) surfaces involving N, Al, Ga, In, and as atoms. Physical review B, 72(3), https://doi.org/10.1103/physrevb.72.035327

• Journal Article Type: Article
• Publication Date: 2005-07
• Deposit Date: Nov 28, 2006
• Publicly Available Date: Aug 2, 2010
• Journal: Physical review B - Condensed Matter and Materials Physics
• Print ISSN: 1098-0121
• Electronic ISSN: 1550-235X
• Publisher: American Physical Society
• Peer Reviewed: Peer Reviewed
• Volume: 72
• Issue: 3
• DOI: https://doi.org/10.1103/physrevb.72.035327
• Keywords: Molecular-beam epitaxy, Crystal-structure, III-Nitrides, Energy, Pseudopotentials, Simulation, Microscopy, Gradient, Defects, Gallium.
• Public URL: https://durham-repository.worktribe.com/output/1583702