Condensed Matter

Recently, 2D phosphorus allotropes have arisen as possible candidates for technological applications among the family of the so-called Xene layered materials. In particular, the energy band structure of blue phosphorene (BP) exhibits a medium-size semiconductor gap that tends to widen in the case of using this material in the form of ribbons. BP nanoribbons have attracted recent interest for their implication in the improvement in efficiency of novel solar cells. On the other hand, compound poly (3-hexylthiophene) (P3HT) is used as the semiconducting core of organic field effect transistors owing to such useful features as high carrier mobility. Here, we theoretically investigate the electronic properties of a heterostructure combination of BP—in the form of nanoribbons—with a P3HT polymer chain on top in order to identify the features of band alignment. The work is performed using first principles calculations via DFT, employing different exchange correlation approaches for comparison: PBE, HSE06 and DFT-1/2. It is found that, under DFT-1/2, such a heterostructure has a type-II band alignment. Full article

Crystals based on alkaline earth metal difluorides are widely used optical materials. In this study, in order to expand the range of optical matrices, multicomponent Pb_1−x−yCd_xSr_yF₂ (0.27 < x < 0.55, 0.06 < y < 0.18) solid solution crystals with a fluorite structure (sp. gr. Fm-3m) were grown from melt using the vertical directional crystallization technique for the first time. The densities and refractive indices of the grown crystals vary depending on the quantitative content components (x and y) in the ranges of 6.6039(5)–7.5232(5) g/cm³ and 1.6403–1.7084, respectively. The optical transmission and electrochemical impedance spectra were studied. The homogenous composition regions of non-cellular crystallization of this ternary solid solution at a crystallization rate of 6 mm/h and an interface temperature gradient of 80 deg/cm were experimentally determined as 0.30 < x < 0.35, 0 < y < 0.6. These grown crystalline materials may be of interest as high-density highly refractive cubic isomorphic hosts and low-temperature ionic conductors (~2 × 10⁻⁵ S/cm at room temperature) for various applications. Full article

Raman and synchrotron THz absorption spectral measurements on MgB₂ provide experimental evidence for electron orbital superlattices. In earlier work, we have detected THz spectra that show superlattice absorption peaks with low wavenumbers, for which spectral density evolves and intensifies after cooling below the superconducting transition temperature for MgB₂. In this work, we show how these observations indicate a direct connection to superconducting properties and mechanisms. Bonding–antibonding orbital character is identified in calculated electronic band structures and Fermi surfaces consistent with superlattice structures along the c-axis. DFT calculations show that superlattice folding of reciprocal space generates Brillouin zone boundary reflections, Umklapp processes, and substantially enhances nesting relationships. Tight binding equations are compared with expected charge density waves from nesting relationships and adjusted to explicitly accommodate these linked processes. Systematic analysis of electronic band structures and Fermi surfaces allows for direct identification of Cooper pairing and the superconducting gap, particularly when the k-grid resolution of a calculation is suitably calibrated to structural parameters. Thus, we detail a robust and accurate DFT re-interpretation of BCS superconductivity for MgB₂. Full article

Vertically coupled quantum dots have emerged as promising structures for various applications such as single photon sources, entangled quantum pairs, quantum computation, and quantum cryptography. We start with a structure composed of two vertically coupled GaAs conical quantum dots surrounded by Al${}_x$Ga${}_{1-x}$, and the effects of the applied electric and magnetic fields on the energies are evaluated using the finite element method. In addition, the effects are evaluated by including the presence of a shallow-donor impurity. The electron binding energy behavior is analyzed, and the effects on the photoionization cross-section are studied. Calculations are carried out in the effective mass and parabolic conduction band approximations. Our results show a notable dependence on the electric and magnetic fields applied to the photoionization cross-section. In general, it has been observed that both the electric and magnetic fields are useful parameters for inducing blueshifts of the resonant photoionization cross-section structure, which is accompanied by a drop in its magnitude. Full article

This article presents a theoretical study of the optical and transport properties of metals. Iron, as an example, was used to discuss, through a theoretical description, the peculiarities of these properties in the compressed and expanded states under the influence of high-density energy fluxes. By solving the semi-classical Boltzmann equation for conduction electrons for a broad range of densities and temperatures, the expressions of electrical conductivity, electronic thermal conductivity, and thermoelectric coefficient calculations were derived. The real and imaginary parts of the iron permittivity and the energy absorption coefficient for the first and second harmonics of Nd:YAG laser radiation were obtained. The calculation peculiarities of the metal’s optical characteristics of matter in an expanded state in a broad range of densities and temperatures were considered. The analysis of the obtained results shows their agreement with the theoretical description for cases of ideal non-degenerate and dense degenerate electron plasmas. It is shown that the behavior of the electrical conductivity and optical characteristics in the critical and supercritical regions of density and temperature are in agreement with the known experimental results. Full article

The temperature dependence of the two superconducting gaps in pressurised $H_{3}S$ at 155 GPa with a critical temperature of 203 K has been determined using a data analysis of the experimental curve of the upper critical magnetic field as a function of temperature in the framework of the two-band s-wave Eliashberg theory. Two different phonon-mediated intra-band Cooper pairing channels in a regime of moderate strong couplings have the key role of the pair-exchange interaction between the two gaps, giving the two non-diagonal terms of the coupling tensor, which are missing in the single-band s-wave Eliashberg theory. The results provide a prediction of the different temperature dependence of the small and large gaps as a function of temperature, which provides evidence of multigap superconductivity in $H_{3}S$. Full article

We developed a comparatively simple and inexpensive approach for the determination of the concentration of alcohols in water. The method is based on the study of the optical properties of ethoxylate trimethylolpropane triacrylate (ETPTA) inverse photonic crystals (IPhCs). The position of the transmission minimum associated with the first photonic stop band (PSB) is used as the analytical signal. The PSB position depends on the swelling degree of ETPTA photoresist and the refractive index of the tested alcohols and their mixtures with water. The signal increases linearly with increasing concentration of ethylene glycol and increases nonlinearly but monotonically with the concentration of methanol and ethanol in water. Sensitivity to alcohols, in the case of the ethylene glycol–water mixtures, reached about 0.55 nm/v.% or 560 nm/RIU (refractive index unit), which is sufficient for various applications in bio/chemical detection and environmental monitoring. Full article

We explore the dynamics and interactions of multiple bright droplets and bubbles, as well as the interactions of kinks with droplets and with antikinks, in the extended one-dimensional Gross–Pitaevskii model including the Lee–Huang–Yang correction. Existence regions are identified for the one-dimensional droplets and bubbles in terms of their chemical potential, verifying the stability of the droplets and exposing the instability of the bubbles. The limiting case of the droplet family is a stable kink. The interactions between droplets demonstrate in-phase (out-of-phase) attraction (repulsion), with the so-called Manton’s method explicating the observed dynamical response, and mixed behavior for intermediate values of the phase shift. Droplets bearing different chemical potentials experience mass-exchange phenomena. Individual bubbles exhibit core expansion and mutual attraction prior to their destabilization. Droplets interacting with kinks are absorbed by them, a process accompanied by the emission of dispersive shock waves and gray solitons. Kink–antikink interactions are repulsive, generating counter-propagating shock waves. Our findings reveal dynamical features of droplets and kinks that can be detected in current experiments. Full article

A theoretical analysis was conducted to examine the electronic and optical properties of a confined electron and a hole in a type-II core-shell spherical quantum dot composed of CdSe/ZnTe and ZnTe/CdSe. The Schrödinger equation for the electron and the hole was numerically solved using COMSOL-Multiphysics software in the 2D axisymmetric module, which employs the finite element method under the effective mass approximation. A Fortran code was utilized to calculate excitonic energy, specifically designed to solve the Coulomb integral. The calculations encompassed variations in the inner radius ($R_1$), as well as variations in the electric ($F_z$) and magnetic (B) fields along the z-axis. The absorption coefficients were determined for transitions between the hole and electron ground states, considering z-polarized incident radiation. Including a magnetic field increases the transition energy, consequently causing the absorption peaks to shift toward the blue region of the spectrum. On the other hand, the electric field decreased the overlap of the electron and hole wavefunctions. As a result, the amplitude of the absorption peaks decreased with an increase in the electric field. Full article

In this paper, we conducted the calculation of the critical current of DC SQUID based on the Josephson junction on a multi-band superconductor with frustration effect. It is shown that the critical current of DC SQUID on the frustrated multi-band superconductor with a small geometrical inductance of the loop is determined by the supercurrent amplitude in different channels and by the external magnetic field. In the case of a DC SQUID with high inductance, frustration effects can be ignored. Full article

Adiabatic compressibility β_S of the 4-methylpyridine + water solution is investigated in a wide concentration and temperature variation interval using Mandelstam–Brillouin scattering spectroscopy. The adiabatic compressibility minimum caused by the microinhomogeneous structure of the solution is experimentally established at the concentration of 0.06 molar fractions of 4-methylpyridine in the solution. The results of the investigations allow the construction of a diagram of possible states caused by a continuous three-dimensional hydrogen bond network of water. The results of experimental study of the excessive hypersound absorption in acetone + water and 3-methylpyridine + water solutions are discussed based on the conclusions of the theory of high-frequency sound scattering near the critical point (developed by Chaban) and the Landau theory. These results are described within the framework of the Landau and Chaban theories and explained by the existence of two different states with minimum thermodynamic stability in the solution. Full article

The physical mechanisms supporting the existence of topological interface modes in photonic structures, formed with the concatenation of two finite, N-period, one-dimensional photonic crystals, are investigated. It is shown that these mechanisms originate from a specific configuration of bands and bandgaps of topological origin in the band structure of the concatenated structure. Our analysis reveals that the characteristics of such a configuration depend on the structural parameters, including the number, N, of unit cells, and determine the properties of the corresponding resonant transmission peak. It was shown that the width and maximum value of the transmission peaks decrease with N. These results not only provide new physical insight into the origin and nature of such modes, but also can be used to control and manipulate the transmission peak properties, such as peak values, full width at half maximum (FWHM), and Q-factor, which are of special interest in the fields of optical sensing, filters, etc. Full article

Semiconductor nanowhiskers, particularly nanostructured whiskers based on zero-dimensional (0D) C₇₀ fullerene, are being actively discussed due to the great potential of their application in modern electronics. For the first time, we proposed and implemented a method for the synthesis of nanostructured C₇₀ fullerene whiskers based on the self-organization of C₇₀ molecules during the thermal evaporation of C₇₀ droplets on the substrate surface. We found that the onset of the synthesis of C₇₀ nanowhiskers upon the evaporation of drops of a C₇₀ solution in toluene on the substrate surface depends on the substrate temperature. We have provided experimental evidence that an increase in both the C₇₀ concentration in the initial drop and the substrate temperature leads to an increase in the geometric dimensions of C₇₀ nanowhiskers. The obtained results provide useful vision on the role of solute concentration and substrate temperature in the synthesis of one-dimensional materials. Full article

We present a comprehensive study on the structural, electronic, and optical properties of $V_{x}A{l}_{1-x}N$ ternary alloys using first-principles calculations. Our investigations employ the full-potential linearized augmented-plane-wave (FP-LAPW) method within the density functional theory (DFT) framework. The impact of varying vanadium composition (x = 0, 0.25, 0.5, 0.75, 1) on the structural, electronic, and optical characteristics of wurtzite $V_{x}A{l}_{1-x}N$ alloys is examined in detail. Our findings reveal a distinct nonlinear relationship between the lattice constant, bulk modulus, and the concentration of vanadium (x) in the $V_{x}A{l}_{1-x}N$ alloys. An analysis of the electronic band structures and densities of states reveals a metallic behavior in the $V_{x}A{l}_{1-x}N$ alloys, primarily driven by the V-d states near the Fermi energy. These results shed light on the electronic properties of the alloys, contributing to a deeper understanding of their potential for various applications. Furthermore, we calculate various optical properties, including the real and imaginary dielectric functions, refractive index, energy loss spectrum, and reflectivity. The obtained optical functions provide valuable insights into the optical behavior of the $V_{x}A{l}_{1-x}N$ alloys. The results contribute to the fundamental knowledge of these materials and their potential applications in various fields. Full article

The study of molecular nanoelectronic devices has recently gained significant interest, especially their potential use as functional junctions of molecular wires. Aromatic systems with $\pi$-conjugated bonds within their chemical backbones, such as catechol, have attracted particular attention in this area. In this work, we focused on calculating and determining catechol’s electrical and thermal transport properties using the theoretical method of Green’s functions renormalized in a real space domain within a framework of tight-binding approximation to the first neighbors. Thus, we studied two theoretical models of catechol as a function of its geometry, obtaining striking variations in the profiles of electrical and thermal conductance, the Seebeck coefficient, and the figure of merit. The analyses of the results suggest the potential application of catechol as a likely conductive and thermoelectric molecule serving as a novel material to use in molecular electronic devices. Full article

Recently, there has been a growing interest in two-dimensional van der Waals (vdW) magnets owing to their unique two-dimensional magnetic phenomena and potential applications. Most vdW ferromagnets have the Curie temperature below room temperature, highlighting the need to explore how to enhance their magnetism. In our previous report, we successfully increased the Curie temperature of the prototypical vdW magnet Cr₂Ge₂Te₆ using a NiO overlayer. In layered materials, the presence of wrinkles is often observed and evaluating them using optical microscopy proves to be useful; however, there have been limited investigations into the optical constants of vdW magnets, hampering progress in understanding their optical properties. In this study, we present the optical constants of Cr₂Ge₂Te₆ obtained through ellipsometry measurements. To account for the presence of wrinkles, we model a vacuum region between the substrate and the vdW magnet, and we calculate the reflectivity as a function of wavelength and vacuum thickness to visualize the optical image. Furthermore, we discuss the relationship between the optical constants and the electronic structure of the material. Full article

This paper deals with the results of quantum chemical modeling of the monoacyl-sn-glycerol 2D cluster formation at the air/water interface using a semi-empirical PM3 method. The impact of the 2 or 3 positions of the acyl substituent on the thermodynamics of the monolayer formation is assessed for surfactants with an acyl substituent C_nH_2n+1COO chain length of n = 6–17 carbon atoms. The calculation shows a significant change in the spontaneous clusterization threshold for isomeric compounds, which differs only in the position of the acyl substituent with respect to the glycerol backbone. This change is almost equal to substituent shortening by approximately two methylene fragments. At the same time, the geometric parameters of the unit cell for resulting monolayers are not affected so drastically. The 2D films in question possess an oblique or orthorhombic unit cell with parameters for 2 and 3-monoacyl-sn-glycerol monolayers, as follows: a = 4.91 Å and 4.82 Å and b = 5.00 Å and 4.92 Å, with hydrocarbon chains tilted at t = 23.0° and 23.5°. The calculated results are in accordance with existing experimental data obtained using grazing incidence X-ray diffraction measurements and the π-A isotherm technique. Full article

BaPb_1−xBi_xO₃ (BPBO) bismuthate, showing high T_C superconductivity for 0.05 < x < 0.35, is an archetypal system for studying the complex inhomogeneity of perovskite lattice favoring the emergence of quantum coherence, called the superstripes phase. Local lattice fluctuations, detected by EXAFS; nanoscale stripes, detected by electron microscopy; and two competing crystalline structures, detected by diffraction, are known to characterize the superconducting phase. At nanoscale [BaBiO₃] centered nanoscale units (BBO) coexist with BaPbO₃ centered (BPO) units in the BPBO perovskite; therefore, we expect a tensile microstrain in BPO units due the misfit strain between the two different lattices. Here, we report the measurement of the spatial micro-fluctuations of the local tensile microstrain ε in the BaPO units in superconducting Ba(Pb_1−xBi_x)O₃ crystals with x₁ = 0.19 an x₂ = 0.28. We show here the feasibility of applying the scanning dispersive micro-X-ray absorption near edge structure (SdμXANES) technique, using focused synchrotron radiation, to probe the microscale spatial fluctuations of the microstrain in BPO units. This unconventional real-space SdμXANES microscopy at the Pb L₃ edge has been collected in the dispersive mode. Our experimental method allows us to measure either the local Bi chemical concentration x and the local lattice microstrain of local BBO and BPO units. The 5 × 5 micron-size spots from the focused X-ray beam allowed us to obtain maps of 1600 points covering an area of 200 × 200 microns. The mapping shows a substantial difference between the spatial fluctuations of the microstrain ε and the chemical inhomogeneity x. Moreover, we show the different relations ε(x) in samples with lower (x₁ = 0.19) and higher (x₂ = 0.28) doping respect to the optimum doping (x = 0.25). Full article

In order to elucidate the unusual superconducting properties of cuprates in the strongly overdoped region, i.e., at hole-doping levels $p\gtrsim 0.4$/Cu in the CuO${}_2$ plane, we study the structural and superconducting properties of a series of Cu${}_{0.75}$Mo${}_{0.25}$Sr${}_2$YCu${}_2$O${}_{7+x}$ powder samples oxygenated under high pressure using different concentrations of KClO${}_3$ up to 35 mol %. The analysis of X-ray diffraction data indicates a high purity ∼90% of all samples and suggests that the concentration, x, of extra oxygen atoms increases with increasing KClO${}_3$ concentration. Surprisingly, the $T_c$ values remain nearly constant within the 80–85 K range independent of KClO${}_3$ concentration, which suggests a scenario of $T_c$ saturation. In order to account for this unexpected behaviour, we put forward the hypothesis that overdoping enhances the density of unpaired holes, which is supported by the observation of large values of the Sommerfeld coefficient in all samples. We therefore propose a scenario of electronic phase separation between normal and superconducting holes. Full article