We report on numerical simulations of a zincblende InP surface quantum dot (QD) on In₀.₄₈Ga₀.₅₂ buffer. Our model is strictly based on experimental structures, since we extrapolated a three-dimensional dot directly by atomic force microscopy results. Continuum electromechanical, [Formula: see text] bandstructure and optical calculations are presented for this realistic structure, together with benchmark calculations for a lens-shape QD with the same radius and height of the extrapolated dot. Interesting similarities and differences are shown by comparing the results obtained with the two different structures, leading to the conclusion that the use of a more realistic structure can provide significant improvements in the modeling of QDs fact, the remarkable splitting for the electron p-like levels of the extrapolated dot seems to prove that a realistic experimental structure can reproduce the right symmetry and a correct splitting usually given by atomistic calculations even within the multiband [Formula: see text] approach. Moreover, the energy levels and the symmetry of the holes are strongly dependent on the shape of the dot. In particular, as far as we know, their wave function symmetries do not seem to resemble to any results previously obtained with simulations of zincblende ideal structures, such as lenses or truncated pyramids. The magnitude of the oscillator strengths is also strongly dependent on the shape of the dot, showing a lower intensity for the extrapolated dot, especially for the transition between the electrons and holes ground state, as a result of a relevant reduction of the wave functions overlap. We also compare an experimental photoluminescence spectrum measured on an homogeneous sample containing about 60 dots with a numerical ensemble average derived from single dot calculations. The broader energy range of the numerical spectrum motivated us to perform further verifications, which have clarified some aspects of the experimental results and helped us to develop a suitable model for the spectrum, by assuming a not equiprobable weight from each dot, a model which is extremely consistent with the experimental data.

The impact of electromechanical coupling on optical properties of light-emitting diodes (LEDs) with InGaN/GaN quantum-dot (QD) active regions is studied by numerical simulations. The structure, i.e. the shape and the average In content of the QDs, has been directly derived from experimental data on out-of-plane strain distribution obtained from the geometric-phase analysis of a high-resolution transmission electron microscopy image of an LED structure grown by metalorganic vapor-phase epitaxy. Using continuum k ⃗ · p ⃗ calculations, we have studied first the lateral and full electromechanical coupling between the QDs in the active region and its impact on the emission spectrum of a single QD located in the center of the region. Our simulations demonstrate the spectrum to be weakly affected by the coupling despite the strong common strain field induced in the QD active region. Then we analyzed the effect of vertical coupling between vertically stacked QDs as a function of the interdot distance. We have found that QCSE gives rise to a blue-shift of the overall emission spectrum when the interdot distance becomes small enough. Finally, we compared the theoretical spectrum obtained from simulation of the entire active region with an experimental electroluminescence (EL) spectrum. While the theoretical peak emission wavelength of the selected central QD corresponded well to that of the EL spectrum, the width of the latter one was determined by the scatter in the structures of various QDs located in the active region. Good agreement between the simulations and experiment achieved as a whole validates our model based on realistic structure of the QD active region and demonstrates advantages of the applied approach.

Antireflection and light-trapping coatings are important parts of photovoltaic architectures, which enable the reduction of parasitic optical losses, and therefore increase the power conversion efficiency (PCE). Here, we propose a novel approach to enhance the efficiency of perovskite solar cells using a light-trapping electrode (LTE) with non-reciprocal optical transmission, consisting of a perforated metal film covered with a densely packed array of nanospheres. Our LTE combines charge collection and light trapping, and it can replace classical transparent conducting oxides (TCOs) such as ITO or FTO, providing better optical transmission and conductivity. One of the most promising applications of our original LTE is the optimization of efficient bifacial perovskite solar cells. We demonstrate that with our LTE, the short-circuit current density and fill factor are improved for both front and back illumination of the solar cells. Thus, we observe an 11% improvement in the light absorption for the monofacial PSCs, and a 15% for the bifacial PSCs. The best theoretical results of efficiency for our PSCs are 27.9% (monofacial) and 33.4% (bifacial). Our study opens new prospects for the further efficiency enhancement for perovskite solar cells.

We report on a numerical model of quasi-1-D and quasi-0-dimensional semiconductor heterostructures. This model is strictly based on experimental structures of cylindrical nanocolumns of AlGaAs grown by molecular-beam epitaxy in the (1 1 1) direction. The nanocolumns are of 20-50 nm in diameter and 0.5-1 μm in length and contain a single GaAs quantum dot of 2 nm in thickness and 15-45 nm in diameter. Since the crystal phase of these nanowires spontaneously switches during the growth from zincblende (Zb) to wurzite (Wz) structures, we implement a continuum elastic model and an eight-band k^→ · p^→ model for polymorph crystal structures. The model is used to compute electromechanical fields, wave-function energies of the confined states and optical transitions. The model compares a pure Zb structure with a polymorph in which the Zb disk of GaAs is surrounded by Wz barriers and results are compared to experimental photoluminescence excitation spectra. The good agreement found between theory and features in the spectra supports the polyphorm model.

We present a study of blue III-nitride light-emitting diodes (LEDs) with multiple quantum well (MQW) and quantum dot (QD) active regions (ARs), comparing experimental and theoretical results. The LED samples were grown by metalorganic vapor phase epitaxy, utilizing growth interruption in the hydrogen/nitrogen atmosphere and variable reactor pressure to control the AR microstructure. Realistic configuration of the QD AR implied in simulations was directly extracted from HRTEM characterization of the grown QD-based structures. Multi-scale 2D simulations of the carrier transport inside the multiple QD AR have revealed a non-trivial pathway for carrier injection into the dots. Electrons and holes are found to penetrate deep into the multi-layer AR through the gaps between individual QDs and get into the dots via their side edges rather than via top and bottom interfaces. This enables a more homogeneous carrier distribution among the dots situated in different layers than among the laterally uniform quantum well (QWs) in the MQW AR. As a result, a lower turn-on voltage is predicted for QD-based LEDs, as compared to MQW ones. Simulations did not show any remarkable difference in the efficiencies of the MQW and QD-based LEDs, if the same recombination coefficients are utilized, i.e. a similar crystal quality of both types of LED structures is assumed. Measurements of the current–voltage characteristics of LEDs with both kinds of the AR have shown their close similarity, in contrast to theoretical predictions. This implies the conventional assumption of laterally uniform QWs not to be likely an adequate approximation for the carrier transport in MQW LED structures. Optical characterization of MQW and QD-based LEDs has demonstrated that the later ones exhibit a higher efficiency, which could be attributed to better crystal quality of the grown QD-based structures. The difference in the crystal quality explains the recently observed correlation between the growth pressure of LED structures and their efficiency and should be taken into account while further comparing performances of MQW and QD-based LEDs. In contrast to experimental results, our simulations did not reveal any advantages of using QD-based ARs over the MQW ones, if the same recombination constants are assumed for both cases. This fact demonstrates importance of accounting for growth-dependent factors, like crystal quality, which may limit the device performance. Nevertheless, a more uniform carrier injection into multi-layer QD ARs predicted by modeling may serve as the basis for further improvement of LED efficiency by lowering carrier density in individual QDs and, hence, suppressing the Auger recombination losses.

Pressure sensors based on diamond membranes were designed and tested for gas pressure measurement up to 6.8 MPa. The diamond film (2” diameter, 6 μm thickness)—grown by microwave plasma chemical vapor deposition on a silicon substrate—was a starting material to produce an array of membranes with different diameters in the 130–400 μm range, in order to optimize the sensor performance. Each 5 mm × 5 mm sensing element was obtained by subsequent silicon slicing. The fixed film thickness, full-scale pressure range, and sensor sensitivity were established by a proper design of the diameter of diamond membrane which represents the sensing element for differential pressure measurement. The pressure-induced deflection of the membrane was optically measured using a Fabry-Pérot interferometer formed by a single mode optical fiber front surface and the deflecting diamond film surface. The optical response of the system was numerically simulated using geometry and the elastic properties of the diamond diaphragm, and was compared with the experiments. Depending on the diamond membrane’s diameter, the fabricated sensors displayed a good modulation depth of response over different full-scale ranges, from 3 to 300 bar. In view of the excellent mechanical, thermal, and chemical properties of diamond, such pressure sensors could be useful for performance in a harsh environment.