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Aluminum nitride; Boron; Calculations; Chemical beam epitaxy; Density functional theory; Gallium nitride; Metallorganic chemical vapor deposition; Molecular beam epitaxy; Organic chemicals; Organometallics; Solubility, A3. metal organic chemical vapor deposition (MOCVD); Ab initio study; B incorporation; Boron incorporations; Growth conditions; Re-hybridization; Solubility limits, III-V semiconductors
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).
