We have carried out 75As NMR experiments on a single
5 μm thick epitaxial layer of metal organic chemical vapor deposition
(MOCVD) Al
x
Ga1–x
As, with x = 0.522, using a novel stripline
based NMR setup. Different arsenic surroundings in the lattice give
rise to five As[Al
n
Ga4–n
] sites with (n = 0–4). By
mounting a thin film of Al0.522Ga0.478As in
a home-built NMR probe with rotation stage and stripline detector,
we could successfully distinguish different arsenic nearest neighbors
coordinations. Furthermore, we were able to observe various 75As quadrupolar tensor orientations for each As[Al
n
Ga4–n
] coordination, which
gives us a unique insight into the structure of this material. The
individual resonances for each of these coordinations appear to be
very broad, as a result of the variation in the local symmetry due
to the distribution of aluminum and gallium over the lattice. In particular,
the NMR resonance of one orientation of the As[Al2Ga2] site is strongly broadened. The line widths prove to be
larger than predicted on the basis of the (distribution in) quadrupolar
interaction parameters obtained in a previous study of powdered Al
x
Ga1–x
As
films (P. J. Knijn et al. Phys. Chem. Chem. Phys. 2010, 12, 11517–11535). In Density Functional
Theory (DFT) based calculations, these wider distributions in quadrupolar
interaction parameters can be explained by local variations in the
first coordination sphere of arsenic, which become apparent when the
internal structure is relaxed before quantum mechanical calculations
of the Electric Field Gradient Tensors (EFGs). A detailed simulation
of the NMR line intensities, taking the actual NMR excitation parameters
into account, prove the absence of any kind of local or long-range
order in the occupation of the Al/Ga sites in the lattice.