Structure and lattice dynamics of the wide band gap semiconductors MgSiN2_{2} and MgGeN2_{2}

We have determined the structural and lattice dynamical properties of the orthorhombic, wide band gap semiconductors MgSiN$_{2}$ and MgGeN$_{2}$ using density functional theory. In addition, we present structural properties and Raman spectra of a MgSiN$_{2}$ powder. The structural properties and lattice dynamics of the orthorhombic systems are compared to wurtzite AlN. We find clear differences in the lattice dynamics between MgSiN$_{2}$, MgGeN$_{2}$ and AlN, for example we find that the highest phonon frequency in MgSiN$_{2}$ is about 100~cm$^{-1}$ higher than the highest frequency in AlN and that MgGeN$_{2}$ is much softer. We also provide the Born effective charge tensors and dielectric tensors of MgSiN$_{2}$, MgGeN$_{2}$ and AlN. Phonon related thermodynamic properties, such as the heat capacity and entropy, are in very good agreement with available experimental results.Comment: 9 pages, 11 figures, 6 table

Macro- and micro-strain in GaN nanowires on Si(111)

We analyze the strain state of GaN nanowire ensembles by x-ray diffraction. The nanowires are grown by molecular beam epitaxy on a Si(111) substrate in a self-organized manner. On a macroscopic scale, the nanowires are found to be free of strain. However, coalescence of the nanowires results in micro-strain with a magnitude from +-0.015% to +-0.03%.This micro-strain contributes to the linewidth observed in low-temperature photoluminescence spectra

Coincident electron channeling and cathodoluminescence studies of threading dislocations in GaN

We combine two scanning electron microscopy techniques to investigate the influence of dislocations on the light emission from nitride semiconductors. Combining electron channeling contrast imaging and cathodoluminescence imaging enables both the structural and luminescence properties of a sample to be investigated without structural damage to the sample. The electron channeling contrast image is very sensitive to distortions of the crystal lattice, resulting in individual threading dislocations appearing as spots with black–white contrast. Dislocations giving rise to nonradiative recombination are observed as black spots in the cathodoluminescence image. Comparison of the images from exactly the same micron-scale region of a sample demonstrates a one-to-one correlation between the presence of single threading dislocations and resolved dark spots in the cathodoluminescence image. In addition, we have also obtained an atomic force microscopy image from the same region of the sample, which confirms that both pure edge dislocations and those with a screw component (i.e., screw and mixed dislocations) act as nonradiative recombination centers for the Si-doped c-plane GaN thin film investigated

Dislocation core structures in Si-doped GaN

Aberration-corrected scanning transmission electron microscopy was used to investigate the core structures of threading dislocations in plan-view geometry of GaN films with a range of Si-doping levels and dislocation densities ranging between (5 ± 1) × 108 and (10 ± 1) × 109 cm−2. All a-type (edge) dislocation core structures in all samples formed 5/7-atom ring core structures, whereas all (a + c)-type (mixed) dislocations formed either double 5/6-atom, dissociated 7/4/8/4/9-atom, or dissociated 7/4/8/4/8/4/9-atom core structures. This shows that Si-doping does not affect threading dislocation core structures in GaN. However, electron beam damage at 300 keV produces 4-atom ring structures for (a + c)-type cores in Si-doped GaN.This work was funded in part by the Cambridge Commonwealth trust, St. John's College, British Federation of Women Graduates and the EPSRC. M.A.M. acknowledges the support from the Royal Society through a University Research Fellowship. Additional support was provided by the EPSRC through the UK National Facility for Aberration-Corrected STEM (SuperSTEM).This is the author accepted manuscript. The final version is available from AIP via http://dx.doi.org/10.1063/1.493745

Segregation of In to dislocations in InGaN.

Dislocations are one-dimensional topological defects that occur frequently in functional thin film materials and that are known to degrade the performance of InxGa1-xN-based optoelectronic devices. Here, we show that large local deviations in alloy composition and atomic structure are expected to occur in and around dislocation cores in InxGa(1-x)N alloy thin 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.This work was funded in part by the Cambridge Commonwealth trust, St. John’s College and the EPSRC. SKR is funded through the Cambridge-India Partnership Fund and Indian Institute of Technology Bombay via a scholarship. MAM acknowledges support from the Royal Society through a University Research Fellowship. Additional support was provided by the EPSRC through the UK National Facility for Aberration-Corrected STEM (SuperSTEM). The Titan 80- 200kV ChemiSTEMTM was funded through HM Government (UK) and is associated with the capabilities of the University of Manchester Nuclear Manufacturing (NUMAN) capabilities. SJH acknowledges funding from the Defence Treat Reduction Agency (DTRA) USA (grant number HDTRA1-12-1-0013).This is the accepted manuscript. The final version is available at http://pubs.acs.org/doi/abs/10.1021/nl5036513