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The influence of edge-type threading dislocations (TDs) on the epitaxial growth of AlGaN on native AlN substrates was investigated theoretically and experimentally. In the step flow growth regime, we find that pure edge-type TDs cause a pinning of surface steps, resulting in curved step segments. Theoretical calculations reveal that this pinning mechanism is solely mediated by the altered surface potential due the strain field imposed by the TD. Within the curved step segment, the step width is subject to changes resulting in an altered Ga/Al incorporation rate. According to the density functional theory calculation, this effect is related to the different surface diffusion length of Ga and Al and represents a further destabilization mechanism during step flow growth. Another consequence of surface step pinning is the occurrence of areas where the step width is increased. These areas serve as precursors for 2D nucleation due to an increased adatom density. Once nucleated, these nuclei grow along the c-direction via continuous 2D nucleation, while lateral expansion occurs due to adatom incorporation on the m-facets. [ABSTRACT FROM AUTHOR]

Carbon impurities in GaN form both acceptors and donors. Donor-to-acceptor ratios (DARs) determine the semi-insulating behavior of carbon-doped GaN (GaN:C) layers and are still debated. Two models are discussed; both can theoretically achieve semi-insulating behavior: the dominant acceptor model (DAM, DAR < 1) and the auto-compensation model (ACM, DAR = 1). We perform a capacitance–voltage analysis on metal/GaN:C/nGaN (n-doped GaN) structures, exhibiting Fermi-level pinning in GaN:C, 0.7 eV above the valence band maximum. This observation coupled with further interpretation clearly supports the DAM and contradicts the ACM. Furthermore, we reveal a finite depletion width of a transition region in GaN:C next to nGaN, where carbon acceptors drop below the Fermi level becoming fully ionized. Calculation of the potential drop in this region exhibits DAR values of 0.5–0.67 for GaN:C with total carbon concentrations of 10 18 cm − 3 and 10 19 cm − 3 . Based on those results, we re-evaluate formerly published density functional theory (DFT)-calculated formation energies of point defects in GaN. Unexpectedly, growth in thermodynamic equilibrium with the bulk carbon phase contradicts our experimental analysis. Therefore, we propose the consideration of extreme carbon-rich growth conditions. As bulk carbon and carbon cluster formation are not reported to date, we consider a metastable GaN:C solid solution with the competing carbon bulk phase being kinetically hindered. DFT and experimental results agree, confirming the role of carbon at nitrogen sites as dominant acceptors. Under N-rich conditions, carbon at gallium sites is the dominant donor, whereas additional nitrogen vacancies are generated under Ga-rich conditions. [ABSTRACT FROM AUTHOR]

We analyze a method to selectively grow straight, vertical gallium nitride nanowires by plasma-assisted molecular beam epitaxy (MBE) at sites specified by a silicon oxide mask, which is thermally grown on silicon (111) substrates and patterned by electron-beam lithography and reactive-ion etching. The investigated method requires only one single molecular beam epitaxy MBE growth process, i.e., the SiO2 mask is formed on silicon instead of on a previously grown GaN or AlN buffer layer. We present a systematic and analytical study involving various mask patterns, characterization by scanning electron microscopy, transmission electron microscopy, and photoluminescence spectroscopy, as well as numerical simulations, to evaluate how the dimensions (window diameter and spacing) of the mask affect the distribution of the nanowires, their morphology, and alignment, as well as their photonic properties. Capabilities and limitations for this method of selective-area growth of nanowires have been identified. A window diameter less than 50 nm and a window spacing larger than 500 nm can provide single nanowire nucleation in nearly all mask windows. The results are consistent with a Ga diffusion length on the silicon dioxide surface in the order of approximately 1 μm. [ABSTRACT FROM AUTHOR]

Based on the evaluation of lattice parameter maps in aberration corrected high resolution transmission electron microscopy images, we propose a simple method that allows quantifying the composition and disorder of a semiconductor alloy at the unit cell scale with high accuracy. This is realized by considering, next to the out-of-plane, also the in-plane lattice parameter component allowing to separate the chemical composition from the strain field. Considering only the out-of-plane lattice parameter component not only yields large deviations from the true local alloy content but also carries the risk of identifying false ordering phenomena like formations of chains or platelets. Our method is demonstrated on image simulations of relaxed supercells, as well as on experimental images of an In0.20Ga0.80N quantum well. Principally, our approach is applicable to all epitaxially strained compounds in the form of quantum wells, free standing islands, quantum dots, or wires. [ABSTRACT FROM AUTHOR]

The I1 intrinsic basal stacking faults (BSFs) are acknowledged as the principal defects observed on {1120} (a-plane) and {1100} (m-plane) grown GaN. Their importance is established by recent experimental results, which correlate the partial dislocations (PDs) bounding I1 BSFs to the luminescence characteristics of GaN. PDs are also found to play a critical role in the alleviation of misfit strain in hetero-epitaxially grown nonpolar and semipolar films. In the present study, the energetics and the electronic structure of twelve edge and mixed 1/6<2023> PD configurations are investigated by first principles calculations. The specific PD cores of the dislocation loop bounding the I1 BSF are identified for III-rich and N-rich growth conditions. The core structures of PDs induce multiple shallow and deep states, attributed to the low coordinated core atoms, indicating that the cores are electrically active. In contrast to edge type threading dislocations no strain induced states are found. [ABSTRACT FROM AUTHOR]

The electronic structure of Al1-xInxN(1010) surfaces is investigated by cross-sectional scanning tunneling spectroscopy and density functional theory calculations. The surface exhibits empty Al and/or In-derived dangling bond states, which are calculated to be within the fundamental bulk band gap for In compositions smaller than 60%. The energy of the lowest empty In-derived surface state is extracted from the tunnel spectra for lattice-matched Al1-xInxN with In compositions of x=0.19 and x=0.20 to be EC-1.82±0.41 and EC-1.80±0.56 eV, respectively, in good agreement with the calculated energies. Under growth conditions, the Fermi level is hence pinned (unpinned) for In compositions smaller (larger) than 60%. The analysis of the tunnel spectra suggests an electron affinity of ~3.5 eV for nonpolar lattice-matched Al1-xInxN cleavage surfaces, which is large compared to linearly interpolated values of polar AlN and InN (0001) surfaces. [ABSTRACT FROM AUTHOR]

Based on luminescence studies and density functional theory calculations we identify the origin of the unusually strong luminescence of a-type screw dislocations in GaN. In contrast to previous models where only a localization of the holes was considered, density functional theory calculations show a localization of both electrons and holes in the dislocation strain field. This strain field causes a mixing of the s-type state at the conduction band minimum with the next highest state that has p character and is thus susceptible to the shear strain induced by the dislocation. [ABSTRACT FROM AUTHOR]