Dislocations are one-dimensional topological defects which occur frequently in functional thin film materials and which are known to degrade the performance of In x Ga 1-x N-based optoelectronic devices. Here, we show that large local deviations in alloy composition and atomic structure re expected to occur in and around dislocation cores in In x Ga 1-x N alloy thin 2 films. We present energy-dispersive X-ray spectroscopy data supporting this result. The methods presented here are also widely applicable for predicting composition fluctuations associated with strain fields in other inorganic functional material thin films.
KEYWORDSDislocations, III-nitrides, Monte Carlo, alloy segregation, atomistic modeling, STEM-EDX
MAIN TEXTDislocations are ubiquitous one-dimensional topological defects that are found within thin films of nitride semiconductors, originating at the interface with the substrate, and threading up through the active region of the device before terminating at the crystal surface 1 . These dislocations can severely degrade device efficiencies 2 , and lifetimes 3 and are responsible for a broad range of undesirable behavior such as leakage currents 4 and properties such as reduced internal quantum efficiencies 5 and defect states 6,7,8,9,10 that can act as non-radiative recombination centers. In x Ga 1-x N-based alloy semiconductors are used in light-emitting diodes 11 , laser diodes 12 and solar cells 13 , which can be tuned to emit or absorb respectively over the entire visible spectrum by varying the In composition 14 . In x Ga 1-x N is subject to very high threading dislocation densities of up to 10 11 cm -2 and typically around 10 9 cm -2 when grown by metalorganic vapourphase epitaxy 15 (MOVPE), of which the majority have a-type ('edge') or (a+c)-type ('mixed') Burgers vectors with < 1% 16 being c-type ('screw'). High dislocation densities are associated with short lifetimes in InGaN-based optoelectronic devices 17 . The electronic properties of dislocations are determined by the local bonding in the region of the dislocation core 8 . It is therefore important to determine whether or not there are local differences in the alloy composition near dislocation cores in In x Ga 1-x N. Such composition fluctuations are likely to 3 affect the electronic properties of the dislocations and would therefore affect device performance.Each dislocation is associated with a strain field determined by its Burgers vector. Since the In atom is larger than the host Ga atom, it is expected that if the In atoms are sufficiently mobile during growth, then they will segregate to the tensile part of the dislocation strain field 18 .Previous theoretical work has shown that the extreme case of a pure InN c-type dislocation core in an In x Ga 1-x N alloy is more energetically favorable compared to the equivalent In x Ga 1-x N core 19 , and also that it is favorable for In atoms to bind to a c-type dislocation core in GaN 20 . Due to the sensitivity required to detect small variations in alloy concentration on sh...