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The bandgaps of short period ZnO/(Zn)MgO superlattices deposited on c-, m-, and a-ZnO substrates were examined both theoretically and experimentally. Ab initio calculations showed that the bandgaps of c-oriented polar superlattices are smaller than those of nonpolar ones; however, this is mainly due to different geometric configurations, because the influence of internal electric fields existing in polar superlattices is not very significant. The calculations revealed that for 5–6 MgO monolayers in the barriers, the bandgap values become independent of the barrier thickness, which suggests that such superlattices can be treated as sets of isolated ZnO wells. In the experimental part of this work, it is demonstrated that short period ZnO/MgO and ZnO/ZnMgO superlattices can be grown successfully on differently oriented crystalline bulk ZnO substrates using molecular beam epitaxy. The bandgaps of the superlattices were determined from low temperature photoluminescence measurements. It is shown that they agree well with the theoretical results. [ABSTRACT FROM AUTHOR]

The electronic structures of short period mGaN/nGayAl1-yN and mInyGa1-yN/nGaN superlattices grown along the wurtzite c axis have been calculated for different alloy compositions y and various small numbers m of well- and n of barrier-monolayers. The general trends in gap behavior can, to a large extent, be related to the strength of the internal electric field, E, in the GaN and InGaN quantum wells. In the GaN/GaAlN superlattices, E reaches 4 MV/cm, while in the InGaN/GaN superlattices, values as high as E≈6.5 MV/cm are found. The strong electric fields are caused by spontaneous and piezoelectric polarizations, the latter contribution dominating in InGaN/GaN superlattices. The influence of different arrangements of In atoms (indium clustering) on the band gap values in InGaN/GaN superlattices is examined. [ABSTRACT FROM AUTHOR]

The electronic structures of nonpolar short-period InN/GaN superlattices (SLs) grown in the wurtzite a- and m-directions have been calculated and compared to previous calculations for polar superlattices (grown in the c-direction). The variation of the band gaps with the composition (m, n) of the mInN/nGaN unit cells of the superlattices was examined. The band structures were obtained by self-consistent calculations based on the local density approximation to the density functional theory using the Linear-Muffin-Tin-Orbital method with a semi-empirical correction for the band gaps. The calculated band gaps and their pressure coefficients for nonpolar superlattices are similar to those calculated for bulk InGaN alloys with an equivalent In/Ga concentration ratio. This is very different from what has been found in polar superlattices where the band gaps are much smaller and vanish when the number m of InN layers in the unit cell exceeds three. A strong internal electric field is responsible for this behavior of polar structures. Experimental photoluminescence data for polar SLs agree very well with gaps calculated for the nonpolar structures. It is suggested that this is caused by screening of the electric field in the polar structures by carriers originating from unintentional defects. [ABSTRACT FROM AUTHOR]

Quantitative high resolution transmission electron microscopy studies of intentionally grown 1InN/n GaN short-period superlattices (SLs) were performed. The structures were found to consist of an InxGa1-xN monolayer with an Indium content of x = 0.33 instead of the intended x = 1. Self-consistent calculations of the band structures of 1In0.33Ga0.67N/n GaN SLs were carried out, including a semi-empirical correction for the band gaps. The calculated band gap, Eg, as well as its pressure derivative, dEg /dp, are in very good agreement with the measured photoluminescence energy, E PL, and its pressure derivative, dE PL /dp, for a series of 1In0 .33Ga0.67N/n GaN samples with n ranging from 2 to 40. This resolves a discrepancy found earlier between measured and calculated optical emission properties, as those calculations were made with the assumption of a 1InN/n GaN SL composition. [ABSTRACT FROM AUTHOR]

The crystallographic and electronic band structure of In induced reconstruction of Si(335)--Au surface have been studied with reflection high electron energy diffraction and angle resolved photoemission spectroscopy in ultrahigh vacuum conditions. The photoemission spectra recorded along chains show strongly dispersive band crossing the Fermi level while dispersionless spectra are found in the perpendicular direction. Diffraction experiments support one-dimensional character of the structures. A simple model of In reconstructed Si(335)--Au surface has been put forward. [ABSTRACT FROM AUTHOR]

The properties and concentrations of deep-level defects induced by implantations of Si and Mg ions into unintentionally doped (UID) epitaxial GaN have been revealed by using the Laplace-transform photoinduced transient spectroscopy (LPITS) and molecular dynamics (MD) calculations. The material lattice damage, produced by the Si ions implanted at room temperature in the single process at the energies of 200 and 340 keV, is compared with that produced by the Mg ions implanted in the similar process at the energies of 150, 210, and 270 keV. The LPITS results indicate that the same deep traps with the activation energies of 396, 512, 531, 587, 635, and 736 meV are present in the tail regions of the semi-insulating Si- and Mg-implanted films. It is argued that the predominant implantation-induced point defects in the tail region of the Si-implanted films are nitrogen vacancies, whose concentration is 7.7 × 10 17 cm -3 . In the Mg-implanted films, the predominant implantation-induced point defects are gallium interstitials, whose concentration is 1.2 × 1 0 18 cm -3 ., (© 2024. The Author(s).)

Changes in the atomic and electronic structure of silicon carbide 3C-SiC (β-SiC), resulting from lead adsorption, were studied within the density functional theory. The aim of the study was to analyze the main mechanisms occurring during the corrosion of this material. Therefore, the investigations focused on process-relevant parameters such as bond lengths, bond energies, Bader charges, and charge density differences. To compare the magnitude of the interactions, the calculations were conducted for three representative surfaces: (100, 110, and 111) with varying degrees of lead coverage. The results indicate that chemisorption occurs, with the strongest binding on the hexagonal surface (111) in interaction with three dangling bonds. The adsorption energy rises with increasing coverage, especially as the surface approaches saturation. As a result of these interactions, atomic bonds on the surface weaken, which affects the dissolution corrosion.

The dependency of the surface free energy (SFE) of diamond nanocrystals on particle size was studied by means of molecular dynamics (MD) and DFT simulations. It was demonstrated how to avoid the ambiguities in calculating the surface area of very small crystallites by expressing the particle size in terms of the number of atoms which we called the number of atoms convention (NAC) rather than in units of length. The NAC method was applied to a set of models terminated with either (100) or (111) crystal faces. The MD simulations were done for two widely used potentials, i.e. Tersoff and AIREBO. Both potentials show appreciable changes in surface free energy with decreasing crystal size but in opposite directions. In the limit of an infinite crystal both tested potentials give the energy of the (100) surface to be more than two times higher than that of the (111) surface. Also the absolute figures calculated from the AIREBO potential are twice larger than those from the Tersoff potential. DFT simulations of the selected small particles confirmed the MD calculations based on the AIREBO results for the (111) surface but for the (100) surface the values were considerably smaller.

Atomic structure of plate-shaped nanodiamonds synthesized from chloroadamantane was identified with application of large- Q powder diffraction data. Both reciprocal and real space methods of experimental data analysis were applied. Theoretical atomistic models of nanodiamonds were obtained with application of molecular dynamics (MD) simulations. It was found that examined nanodiamond samples with average grain size from 1.2 up to 2.5 nm are plates build from only six hexagonal carbon layers and they are terminated by (111)B surfaces with three dangling bonds. MD simulations showed that as a result of relaxation of surface stresses there appears a complex system of compressive and tensile strains across and parallel to the surface of the plate-nanodiamonds. Identification of the internal structure of nanodiamond was performed based on the analysis of differential interatomic distance diagrams derived from pair distribution functions G ( r ). Based on MD simulations an atomic model of plate-grains of diamond was elaborated. Usefulness of lattice parameters determined in a routine diffraction data analysis for characterization of nanodiamonds is questioned. As an alternative the application of the apparent lattice parameter is recommended. A dependence of the overall apparent lattice parameter 〈alp〉 on the size and shape of nanodiamond grains terminated by low index crystal faces is presented., (© 2021 IOP Publishing Ltd.)

A new methodology of performing structural analysis of nanocrystals based on wide angle powder diffraction is proposed. It combines molecular dynamics simulations with the analysis of pair distribution function. The actual analysis was performed on CdSe quantum dots. MD simulations of nanocrystals with shapes defined by low-index atomic planes, (1 0 0), (1 1 0), and (1 1 1) introduced bulk and surface relaxation in initially perfect crystal lattice. In search for the best atomistic model of the actual CdSe nanocrystals, experimental structure functions S(Q) and interatomic distance functions G(r) were matched to those calculated with MD models. Eventually it was concluded that CdSe nanocrystals with dimensions of 2.5-3.5 nm assume the shape of octahedrons terminated by (1 1 1) surfaces.