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Register a new userTransmission electron microscopy investigation of segregation and critical floating-layer content of indium for island formation in InGaAs
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We have investigated InGaAs layers grown by molecular-beam epitaxy on GaAs(001) by transmission electron microscopy (TEM) and photoluminescence spectroscopy. InGaAs layers with In-concentrations of 16, 25 and 28 % and respective thicknesses of 20, 22 and 23 monolayers were deposited at 535 C. The parameters were chosen to grow layers slightly above and below the transition between the two- and three-dimensional growth mode. In-concentration profiles were obtained from high-resolution TEM images by composition evaluation by lattice fringe analysis. The measured profiles can be well described applying the segregation model of Muraki et al. [Appl. Phys. Lett. 61 (1992) 557]. Calculated photoluminescence peak positions on the basis of the measured concentration profiles are in good agreement with the experimental ones. Evaluating experimental In-concentration profiles it is found that the transition from the two-dimensional to the three-dimensional growth mode occurs if the indium content in the In-floating layer exceeds 1.1+/-0.2 monolayers. The measured exponential decrease of the In-concentration within the cap layer on top of the islands reveals that the In-floating layer is not consumed during island formation. The segregation efficiency above the islands is increased compared to the quantum wells which is explained tentatively by strain-dependent lattice-site selection of In. In addition, In0.25Ga0.75As quantum wells were grown at different temperatures between 500 oC and 550 oC. The evaluation of concentration profiles shows that the segregation efficiency increases from R=0.65 to R=0.83.
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The surface segregation of indium atoms in InGaAs is investigated using first-principles calculations based on density functional theory. Through the calculation of segregation energies for (100), (110), and (111) surfaces of GaAs we analyze the decisive role of surface orientation on indium segregation. Further, our calculations reveal that the variation of segregation energy as a function of applied strain strongly depends on surface reconstruction. Obtained segregation energy trends are discussed in light of atomic bonding probed via integrated crystal orbital Hamilton population. Results presented in this paper are anticipated to guide experimental efforts to achieve control on In segregation by managing As-flux along with the application of strain.
For quantitative electron microscopy high precision position information is necessary so that besides an adequate resolution and sufficiently strong contrast of atoms, small width of peaks which represent atoms in structural images is needed. Size of peak is determined by point spread (PS) of instruments as well as that of atoms when point resolution reach the subangstrom scale and thus PS of instruments is comparable with that of atoms. In this article, relationship between PS with atomic numbers, sample thickness, and spherical aberration coefficients will be studied in both negative Cs imaging (NCSI) and positive Cs imaging (PCSI) modes by means of dynamical image simulation. Through comparing the peak width with different thickness and different values of spherical aberration, NCSI mode is found to be superior to PCSI considering smaller peak width in the structural image.
Thin film oxides are a source of endless fascination for the materials scientist. These materials are highly flexible, can be integrated into almost limitless combinations, and exhibit many useful functionalities for device applications. While precision synthesis techniques, such as molecular beam epitaxy (MBE) and pulsed laser deposition (PLD), provide a high degree of control over these systems, there remains a disconnect between ideal and realized materials. Because thin films adopt structures and chemistries distinct from their bulk counterparts, it is often difficult to predict what properties will emerge. The complex energy landscape of the synthesis process is also strongly influenced by non-equilibrium growth conditions imposed by the substrate, as well as the kinetics of thin film crystallization and fluctuations in process variables, all of which can lead to significant deviations from targeted outcomes. High-resolution structural and chemical characterization techniques, as described in this volume, are needed to verify growth models, bound theoretical calculations, and guide materials design. While many characterization options exist, most are spatially-averaged or indirect, providing only partial insight into the complex behavior of these systems. Over the past several decades, scanning transmission electron microscopy (STEM) has become a cornerstone of oxide heterostructure characterization owing to its ability to simultaneously resolve structure, chemistry, and defects at the highest spatial resolution. STEM methods are an essential complement to averaged scattering techniques, offering a direct picture of resulting materials that can inform and refine the growth process to achieve targeted properties. There is arguably no other technique that can provide such a broad array of information at the atomic-scale, all within a single experimental session.
Electron microscopy is a powerful tool for studying the properties of materials down to their atomic structure. In many cases, the quantitative interpretation of images requires simulations based on atomistic structure models. These typically use the independent atom approximation that neglects bonding effects, which may, however, be measurable and of physical interest. Since all electrons and the nuclear cores contribute to the scattering potential, simulations that go beyond this approximation have relied on computationally highly demanding all-electron calculations. Here, we describe a new method to generate ab initio electrostatic potentials when describing the core electrons by projector functions. Combined with an interface to quantitative image simulations, this implementation enables an easy and fast means to model electron microscopy images. We compare simulated transmission electron microscopy images and diffraction patterns to experimental data, showing an accuracy equivalent to earlier all-electron calculations at a much lower computational cost.
The simulation of transmission electron microscopy (TEM) images or diffraction patterns is often required to interpret their contrast and extract specimen features. This is especially true for high-resolution phase-contrast imaging of materials, but electron scattering simulations based on atomistic models are widely used in materials science and structural biology. Since electron scattering is dominated by the nuclear cores, the scattering potential is typically described by the widely applied independent atom model. This approximation is fast and fairly accurate, especially for scanning TEM (STEM) annular dark-field contrast, but it completely neglects valence bonding and its effect on the transmitting electrons. However, an emerging trend in electron microscopy is to use new instrumentation and methods to extract the maximum amount of information from each electron. This is evident in the increasing popularity of techniques such as 4D-STEM combined with ptychography in materials science, and cryogenic microcrystal electron diffraction in structural biology, where subtle differences in the scattering potential may be both measurable and contain additional insights. Thus, there is increasing interest in electron scattering simulations based on electrostatic potentials obtained from first principles, mainly via density functional theory, which was previously mainly required for holography. In this Review, we discuss the motivation and basis for these developments, survey the pioneering work that has been published thus far, and give our outlook for the future. We argue that a physically better justified $textit{ab initio}$ description of the scattering potential is both useful and viable for an increasing number of systems, and we expect such simulations to steadily gain in popularity and importance.
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