Ab-initio study of boron incorporation and compositional limits at GaN and AlN 
(0001) surfaces

Lymperakis, Liverios

doi:10.1063/1.5029339

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Ab-initio study of boron incorporation and compositional limits at GaN and AlN (0001) surfaces

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Lymperakis, Liverios
Microstructure, Computational Materials Design, Max-Planck-Institut für Eisenforschung GmbH, Max Planck Society;

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Lymperakis, L. (2018). Ab-initio study of boron incorporation and compositional limits at GaN and AlN (0001) surfaces. AIP Advances, 8(6): 065301. doi:10.1063/1.5029339.

Cite as: https://hdl.handle.net/21.11116/0000-0001-E767-7

Abstract

Density functional theory calculations are employed to investigate B incorporation at the GaN(0001) and AlN(0001) surfaces. It is found that under typical metal-organic chemical vapor deposition (MOCVD) and metal rich molecular beam epitaxy (MBE) conditions, the maximum B contents at the surfaces are in the order of 3 for GaN and 15 for AlN. Under MBE N-rich growth conditions the calculations reveal a rehybridization enhanced solubility mechanism that dominates at the surface. This mechanism offers a promising route to kinetically stabilize B contents above the bulk solubility limit and as high as 25. © 2018 Author(s).