Hole Interaction Research Articles

Hole interactions of aerogen oxides with Lewis bases: an insight into σ-hole and lone-pair-hole interactions.

σ-Hole and lone-pair (lp)-hole interactions of aerogen oxides with Lewis bases (LB) were comparatively inspected in terms of quantum mechanics calculations. The ZOn ⋯ LB complexes (where Z = Kr and Xe, n = 1, 2, 3 and 4, and LB = NH3 and NCH) showed favourable negative interaction energies. The complexation features were explained in light of σ-hole and lp-hole interactions within optimum distances lower than the sum of the respective van der Waals radii. The emerging findings outlined that σ-hole interaction energies generally enhanced according to the following order: KrO4 ⋯ < KrO⋯ < KrO3⋯ < KrO2⋯LB and XeO4⋯ < XeO⋯ < XeO2⋯ < XeO3⋯LB complexes with values ranging from -2.23 to -12.84 kcal mol-1. Lp-hole interactions with values up to -5.91 kcal mol-1 were shown. Symmetry-adapted perturbation theory findings revealed the significant contributions of electrostatic forces accounting for 50-65% of the total attractive forces within most of the ZOn⋯LB complexes. The obtained observations would be useful for the understanding of hole interactions, particularly for the aerogen oxides, with application in supramolecular chemistry and crystal engineering.

Improved hole and tube elements in BEM for elasticity problems

Structures with holes are prevalent in engineering applications. Analyzing the stress concentration effects caused by holes using the finite element method (FEM) or the boundary element method (BEM) is challenging and time-consuming. Typically, a large number of elements are necessary in the vicinity of holes to achieve accurate results. In this paper, a series of improved hole elements and tube elements are constructed for simulating the holes and cylinders, respectively. Two construction methods for hole elements, based on Lagrange and trigonometric interpolations, respectively, are introduced. The general formulas for evaluating singular integrals over the proposed elements are derived. Additionally, the adaptive element sub-division technique is applied to address the nearly singular integrals over these elements and account for the interactions of multiple holes. Five numerical examples are studied to demonstrate the accuracy and efficiency of the proposed elements. The results demonstrate that employing hole and tube elements can reduce the number of nodes while maintaining stress accuracy, in comparison to using several quadratic elements.

Black holes merger and the state-of-art detections

Black hole mergers are fascinating astronomical phenomena that occur when two black holes gradually merge as they rotate and approach each other. This phenomenon is caused by explosive gravitational waves that propagate through space until they are detected. Black hole mergers are an extremely powerful origination as well as signature for GWs that can help us better understand the nature of the universe. Using the technology of VLBI, humans can construct the EHT and get access to the image of black holes. The EHT can resolve objects about 4000 times better than the Hubble Space Telescope thanks to this degree of precision, which enables people to perform more precise research on the exploration of the universe. At present, many research institutions around the world are involved, and a huge observation network has been established. Looking ahead, this paper finds that although humans have taken the first-ever photos of the apparent boundaries of black holes, there are still limitations to black hole detection. In future research, researchers will delve into black holes formation and evolution to reveal more about their mysteries. In addition, scientists should explore the interaction of black holes with other celestial bodies, which will help us to better understand galaxy creation and development and provide novel perspectives for the development of cosmology.

Linear scaling approach for optical excitations using maximally localized Wannier functions

We present a theoretical method for calculating optical absorption spectra based on maximally localized Wannier functions, which is suitable for large periodic systems. For this purpose, we calculate the exciton Hamiltonian, which determines the Bethe–Salpeter equation for the macroscopic polarization function and optical absorption characteristics. The Wannier functions are specific to each material and provide a minimal and therefore computationally convenient basis. Furthermore, their strong localization greatly improves the computational performance in two ways: first, the resulting Hamiltonian becomes very sparse and, second, the electron–hole interaction terms can be evaluated efficiently in real space, where large electron–hole distances are handled by a multipole expansion. For the calculation of optical spectra we employ the sparse exciton Hamiltonian in a time-domain approach, which scales linearly with system size. We demonstrate the method for bulk silicon—one of the most frequently studied benchmark systems—and envision calculating optical properties of systems with much larger and more complex unit cells, which are presently computationally prohibitive.

Role of initial density profiles in simulations of coronal wave-coronal hole interactions

Interactions between global coronal waves (CWs) and coronal holes (CHs) reveal many interesting features of reflected waves and coronal hole boundaries (CHB). However, such interactions have scarcely been studied thus far. Magnetohydrodynamic (MHD) simulations can help us to better understand what is happening during these interaction events and thus to achieve a broader understanding of the parameters involved. In this study, we performed the first 2D MHD simulations of a CW–CH interaction that include a realistic initial wave density profile consisting of an enhanced wave component as well as a depleted one. We varied several initial parameters, such as the initial density amplitudes of the incoming wave, the CH density, and the CHB width, which are all based on actual measurements. We analysed the effects of different incident angles on the interaction features and we used the corresponding time-distance plots to detect specific features of the incoming and the reflected waves. We found that the specific combination of a small CH density, a realistic initial density profile, and a sufficiently small incident angle can lead to remarkable interaction features, such as a large density amplitude for the reflected wave and greater phase speed for the reflected wave with respect to the incoming one. The parameter studies in this paper provide a tool for comparing time-distance plots based on observational measurements to those created from simulations. This has enabled us to derive interaction parameters from observed CW–CH interaction events that usually cannot be obtained directly. The simulation results in this study are augmented by analytical expressions for the reflection coefficient of the CW–CH interaction, which allows us to verify the simulations results in an complementary way. This work, with its focus on parameter studies that examine the initial density profile of CWs, is the first of a series of studies aiming to ultimately reconstruct actual observed CW–CH interaction events by means of MHD simulations. These results improve our understanding of the involved interaction parameters in a comprehensive way.

Elasto-thermoelectronic diffusion waves with changing thermal conductivity and thermal heating of microtemperature semiconductor

This paper presents a theoretical investigation of linear thermal conductivity temperature-dependent coupled elasto-thermoelectronic diffusion (ETD) waves in a micro-temperature semiconductor, specifically focusing on the effects of photo-excited processes. The governing equations are formulated for a semi-infinite silicon wafer, which serves as a semiconductor material. The explicit study of the strong coupling between the equations governing elastic wave transport, carrier (plasma) transport, and thermal wave transport is conducted in the presence of microtemperature influence. The electron–hole interaction is obtained within the framework of the ETD theory. Laplace transform is used to resolve the governing equations in a non-dimensional framework for thermoelastic and electronic deformation in one-dimensional (1D) scenarios. The present study employs the proposed model to analyze the impact of ramp-type heating on a stationary plane of unbounded semiconductor material. Thermoelastic electronic coupling is found to be affected by the presence of variable thermal conductivity and microtemperature parameters.

Probing AGN with spectropolarimetry: accretion disc and SMBH parameters

ABSTRACT The interaction of a supermassive black hole with the matter of an accretion disc in the presence of a magnetic field is the key mechanism of energy release in active galactic nuclei. However, determining the physical parameters of this system, such as the spin and mass of the black hole, the shape and parameters of the rotation of the accretion disc, and the geometry of the magnetic field in the accretion disc is a complex and not completely solved problem. We have previously shown, based on our numerical models, that these estimates can be obtained from just three parameters: the black hole mass, bolometric luminosity, and optical polarization. In this paper, we estimate the accretion disc and black hole parameters for a sample of 14 type 1 Seyfert galaxies. Using the spectropolarimetric data obtained by us, we selected only those objects in which the polarization of optical radiation is generated mainly by the mechanism in the accretion disc. Despite the small statistics, our results for such a sample are consistent with our previous conclusions and show a discrepancy between the disc magnetic field parameters and the classical Shakura–Sunyaev disc model.

Electronic and optical properties of chemically modified 2D GaAs nanoribbons

We employed density functional theory calculations to investigate the electronic and optical characteristics of finite GaAs nanoribbons (NRs). Our study encompasses chemical alterations including doping, functionalization, and complete passivation, aimed at tailoring NR properties. The structural stability of these NRs was affirmed by detecting real vibrational frequencies in infrared spectra, indicating dynamical stability. Positive binding energies further corroborated the robust formation of NRs. Analysis of doped GaAs nanoribbons revealed a diverse range of energy gaps (approximately 2.672 to 5.132 eV). The introduction of F atoms through passivation extended the gap to 5.132 eV, while Cu atoms introduced via edge doping reduced it to 2.672 eV. A density of states analysis indicated that As atom orbitals primarily contributed to occupied molecular orbitals, while Ga atom orbitals significantly influenced unoccupied states. This suggested As atoms as electron donors and Ga atoms as electron acceptors in potential interactions. We investigated excited-state electron–hole interactions through various indices, including electron–hole overlap and charge-transfer length. These insights enriched our understanding of these interactions. Notably, UV–Vis absorption spectra exhibited intriguing phenomena. Doping with Te, Cu, W, and Mo induced redshifts, while functionalization induced red/blue shifts in GaAs-34NR spectra. Passivation, functionalization, and doping collectively enhanced electrical conductivity, highlighting the potential for improving material properties. Among the compounds studied, GaAs-34NR-edg-Cu demonstrated the highest electrical conductivity, while GaAs-34NR displayed the lowest. In summary, our comprehensive investigation offers valuable insights into customizing GaAs nanoribbon characteristics, with promising implications for nanoelectronics and optoelectronics applications.

Optical spectrum of ferrovalley materials: A case study of Janus H-VSSe

As opposed to the prototypical MoS2 with centroasymmetry, Janus ferrovalley materials such as H-VSSe are less symmetric with the mirror symmetry and time reversal symmetry broken, and hence possess spontaneous valley polarization and strong ferroelasticity. The optical transition is an important means to excite the valley carriers. We investigate the optical spectrum of H-VSSe by using the many-body perturbation-based GW approach and solving the Bethe–Salpeter equation (BSE) to include the electron–hole interactions. It is found that after the GW correction, the band gaps of the quasiparticle bands are much larger than those obtained by the normal density functional theory. The system is ferromagnetic and the valley gaps become non-degenerate due to spin–orbit coupling (SOC). The position of the lowest BSE peak is much lower than the quasiparticle band gap, indicating that the excitonic effect is large. The peak is split into two peaks by the SOC. The binding energy difference between these two BSE peaks is about the same as the difference between the inequivalent valley gaps. Our results show that in Janus H-VSSe the two lowest exciton peaks are from the two inequivalent valleys with different gaps, in contrast to the A and B exciton peaks of MoS2 which are from the same valley.

Functionalized α-Al2O3 supported gold catalyst for photocatalytic oxidative esterification of benzyl alcohol with methanol to corresponding esters

Alpha-alumina (α-Al2O3) is traditionally considered to be unsuitable as a support for high performance gold-based catalysts because of its small specific surface area. Herein, a highly active α-Al2O3-supported nearly sub-nanometer Au particles photocatalyst for oxidative esterification of benzyl alcohol under visible-light irradiation in a mild condition was synthesized via the electronic interaction between gold precursor and a layer of 3-aminopropyltriethoxysilane (APTES) pre-grafted on the α-Al2O3 called as functionalized α-Al2O3. APTES could serve as a linker to strongly anchor Au nanoparticles (NPs) to α-Al2O3 surface, leading to nearly sub-nanometer Au particles (1.8 ± 0.1 nm). The enhanced metal-support interaction reinforces the interaction of plasmonic hot holes of Au NPs and intermediate molecules, which promote the rate-limiting step of C-H bond cleavage and facilitate the activation of oxygen molecules due to the increased electron cloud density around Au NPs. Meanwhile, α-Al2O3 support can play a synergistic role because of the reactant adsorption can be improved by the acid-base pairs contained.

Electronic and Optical Properties of Finite Gallium Sulfide Nano Ribbons: A First-Principles Study

The electronic and optical properties of finite GaS nanoribbons are investigated using density functional theory calculations. The effect of size, edge termination, and chemical modification by doping and edge passivation are taken into account. The dynamical stability is confirmed by the positive vibration frequency from infrared spectra; further, the positive binding energies ensure the stable formation of the considered nanoribbons. Accurate control of the energy gap has been achieved. For instance, in armchair nanoribbons, energy gaps ranging from ~ 1 to 4 eV were obtained in varying sizes. Moreover, the energy gap can be increased by up to 5.98 eV through edge passivation with F-atoms or decreased to 0.98 eV through doping with Si-atoms. The density of states shows that the occupied molecular orbitals are dominated by S-atoms orbitals, while unoccupied ones are mostly contributed to by Ga orbitals. Thus, S-atoms will be the electron donor sites, and Ga-atoms will be the electron acceptors in the interactions that the nanoribbons might undergo. The nature of electron–hole interactions in the excited states was investigated using various indices, such as electron–hole overlapping, charge–transfer length, and hole–electron Coulomb attraction energy. The UV-Vis absorption spectra reveal a redshift by increasing the size in the armchair or the zigzag directions. Chemical functionalization shows a significant influence on the absorption spectra, where a redshift or blueshift can be achieved depending on the dopant or the attached element.

VLBI imaging of high-redshift galaxies and protoclusters at low radio frequencies with the International LOFAR Telescope

It is generally known that luminous, ultra-steep spectrum radio sources are preferentially associated with massive galaxies at high redshifts. In this paper, we describe a pilot project directed at such objects to demonstrate the feasibility and importance of using the LOw-Frequency ARray (LOFAR) data to study the most distant massive galaxies undergoing formation and protoclusters. We successfully imaged four high-redshift (z &gt; 2), high-luminosity radio galaxies with sub-arcsecond resolution, at 144 MHz, using the International LOFAR Telescope (ILT). Our targets were 4C 41.17, which we dubbed “the Anthill” galaxy (z = 3.8), as well as B2 0902+34 (z = 3.4), 4C 34.34 (z = 2.4), and 4C 43.15 (z = 2.5). We mapped their low-frequency morphologies and the spatial distributions of their low-frequency spectral indices and then compared these results with the available optical, infrared, and X-ray images. Both for the Anthill at z = 3.8 and B2 0902+34 at z = 3.4, the location of the steepest radio emission coincides with the Lyα–emitting ionized gas halo. Our pilot project demonstrates that thanks to its outstanding sensitivity and high angular resolution at low frequencies, the ILT is a unique facility for studying the co-evolution and interaction of massive galaxies, galaxy clusters, and supermassive black holes in the early Universe.

Impacts of dielectric screening on the luminescence of monolayer WSe2

Single layers of transition metal dichalcogenides (TMDCs), such as WSe2 have gathered increasing attention due to their intense electron–hole interactions, being considered promising candidates for developing novel optical applications. Within the few-layer regime, these systems become highly sensitive to the surrounding environment, enabling the possibility of using a proper substrate to tune desired aspects of these atomically-thin semiconductors. In this scenario, the dielectric environment provided by the substrates exerts significant influence on electronic and optical properties of these layered materials, affecting the electronic band-gap and the exciton binding energy. However, the corresponding effect on the luminescence of TMDCs is still under discussion. To elucidate these impacts, we used a broad set of materials as substrates for single-layers of WSe2, enabling the observation of these effects over a wide range of electrical permittivities. Our results demonstrate that an increasing permittivity induces a systematic red-shift of the optical band-gap of WSe2, intrinsically related to a considerable reduction of the luminescence intensity. Moreover, we annealed the samples to ensure a tight coupling between WSe2 and its substrates, reducing the effect of undesired adsorbates trapped in the interface. Ultimately, our findings reveal how critical the annealing temperature can be, indicating that above a certain threshold, the heating treatment can induce adverse impacts on the luminescence. Furthermore, our conclusions highlight the influence the dielectric properties of the substrate have on the luminescence of WSe2, showing that a low electrical permittivity favours preserving the native properties of the adjacent monolayer.

Universal magnetic proximity effect in ferromagnet-semiconductor quantum well hybrid structures.

Hybrid ferromagnet-semiconductor systems possess new outstanding properties, which emerge when bringing magnetic and semiconductor materials into contact. In such structures, the long-range magnetic proximity effect couples the spin systems of the ferromagnet and semiconductor on distances exceeding the carrier wave function overlap. The effect is due to the effective p-d exchange interaction of acceptor-bound holes in the quantum well with d-electrons of the ferromagnet. This indirect interaction is established via the phononic Stark effect mediated by the chiral phonons. Here, we demonstrate that the long-range magnetic proximity effect is universal and observed in hybrid structures with diverse magnetic components and potential barriers of various thicknesses and compositions. We study hybrid structures consisting of a semimetal (magnetite Fe3O4) or dielectric (spinel NiFe2O4) ferromagnet and a CdTe quantum well separated by a nonmagnetic (Cd,Mg)Te barrier. The proximity effect is manifested in the circular polarization of the photoluminescence corresponding to the recombination of photoexcited electrons with holes bound to shallow acceptors in the quantum well induced by magnetite or spinel itself, in contrast to interface ferromagnet in case of metal-based hybrid systems. A nontrivial dynamics of the proximity effect is observed in the studied structures due to recombination-induced dynamic polarization of electrons in the quantum well. It enables the determination of the exchange constant Δexch ≈ 70μeV in a magnetite-based structure. The universal origin of the long-range exchange interaction along with the possibility of its electrical control offers prospects for the development of low-voltage spintronic devices compatible with existing solid-state electronics.

Probing the origin of primordial black holes through novel gravitational wave spectrum

In this article we investigate the cumulative stochastic gravitational wave spectra as a tool to gain insight on the creation mechanism of primordial black holes. We consider gravitational waves from the production mechanism of primordial black holes and from the gravitational interactions of those primordial black holes among themselves and other astrophysical black holes. We specifically focus on asynchronous bubble nucleation during a first order phase transition as the creation mechanism. We have used two benchmark phase transitions through which the primordial black holes and the primary gravitational wave spectra have been generated. We have considered binary systems and close hyperbolic interactions of primordial black holes with other primordial and astrophysical black holes as the source of the secondary part of the spectra. We have shown that this unique cumulative spectra have features which directly and indirectly depend on the specifics of the production mechanism.

Structural, mechanical, dielectric and defect properties of Eu-doped BeO ceramics: A computational and experimental approach

BeO ceramics in the wurtzite (w-BeO) form either pure or doped with lanthanide ions present high Thermoluminescence (TL) and Optically Stimulated Luminescence (OSL) sensitivity. However, the mechanism of defect formation governing the charge carrier dynamics associated with the TL and OSL signals is not well understood yet. Thus, this work aims to develop a study on the structural, mechanical, dielectric, and defect properties of Europium ion–doped w-BeO ceramics. We develop a new set of potential parameters to describe the Be–O bond. By using these potential parameters, we describe the physical and chemical properties with good agreement. Defect calculations employing the Mott and Littleton two-region strategy show that the distorted structure of pure w-BeO ceramics favours the Frenkel–type defect formation in the basal plane of the crystal lattice. When doped with Eu3+, we observed a change in the defect arrangement. It replaces preferentially two Be sites, eliminating beryllium interstices and keeping the beryllium vacancy from the initial configuration. We also observed that it is unlikely the Eu3+/Eu2+ coexist due to the solution energy values. Lastly, we have observed a most significant electron–hole interaction which may be associated with the intrinsic luminescence band of the w-BeO ceramics. In addition, TL and OSL measurements are presented to corroborate the defect calculations. The results presented here bring new insight to elucidate the charge carrier dynamic associated with the luminescent properties.

Catena-Poly[[bis-(di-aqua-lithium)]-μ4-3,3',5,5'-tetra-nitro-4,4'-bi-pyrazole-1,1'-diido]: a new moisture-insensitive alkali-metal energetic salt with a well-defined network structure.

In the structure of the title salt, [Li2(C6N8O8)(H2O)4]n, the 3,3',5,5'-tetra-nitro-4,4'-bi-pyrazole-1,1'-diide dianion [{TNBPz}2-] is situated across the twofold axis. The distorted coordination octa-hedra around Li+ involve four short bonds with two pyrazolate N atoms and two aqua ligands [Li-N(O) = 1.999 (3)-2.090 (2) Å] and two longer contacts with nitro-O atoms [2.550 (2), 2.636 (2) Å]. When combined with μ4-{TNBPz}2-, this generates a mono-periodic polymeric structure incorporating discrete centrosymmeric [(H2O)2Li-(di-nitro-pyrazolato)2-Li(H2O)2] units. The three-dimensional stack of mutually orthogonal coordination chains is reminiscent of a Lincoln log pattern. It is influenced by conventional hydrogen bonding [O⋯O = 2.8555 (17)-3.0010 (15) Å] and multiple lone pair-π hole inter-actions of the nitro groups [N⋯O = 3.0349 (15) and 3.0887 (15) Å]. The Hirshfeld surface and two-dimensional fingerprint plots also support the significance of non-covalent bonding. Coordinative saturation and a favorable geometry at the Li+ ions, dense packing of the polymeric subconnectivities and particularly extensive inter-anion inter-actions may be involved in the stabilization of the structure. The title salt is a rare example of an energetic Li nitro-azolate, which nicely crystallizes from aqueous solution and is neither hygroscopic nor efflorescent. The TG/DTA data reveal total dehydration in the range of 330-430 K and stability of the anhydrous material up to 633-653 K.

First-principles study on the electronic and optical properties of AlSb monolayer

Using density functional theory and many-body perturbation theory, we systematically investigate the optoelectronic properties of AlSb monolayer, which has been recently synthesized by molecular beam epitaxy [ACS Nano 2021, 15, 5, 8184–8191]. After confirming the dynamical stability of the monolayer, we analyze its electronic properties at different levels of theory without (PBE, HSE03, HSE06) and with (G_0W_0, GW_0, and GW) electron-electron interaction. The results show that AlSb monolayer is a semiconductor with a direct quasiparticle band gap of 1.35 eV while its electronic structure is dominated by spin-orbit coupling. Also, we study the optical properties of the monolayer by solving the Bethe–Salpeter equation. In this regard, the effects of spin-orbit coupling, electron–electron correlation, and electron–hole interaction on the optical spectrum of the monolayer are evaluated. Based on the highest level of theory, the first bright exciton is found to be located at 0.97 eV, in excellent agreement with the experimental value (0.93 eV). Moreover, the exciton binding energy, effective mass, and Bohr radius are obtained 0.38 eV, 0.25 m_0, and 6.31 Å, respectively. This work provides a better understanding of the electronic, optical, and excitonic properties of AlSb monolayer and may shed light on its potential applications.

Enhanced photocatalytic oxidation of Sn/N co-doping TiO2 on As(III) under visible light

The photocatalytic oxidation technology has been verified as an effective method to oxidize As(III) to As(V) with low toxicity and the photocatalyst with perfect performances is still the core factor in the treatment procedure. In this paper, a high property photocatalyst of Sn/N co-doping TiO2 (Sn/N-TiO2) has been synthesized and applied to the photocatalytic oxidation of As(III). Through a series of characterization methods, it is proved that Sn and N atoms have been effectively doped into the crystal structure of TiO2, which makes the optical absorption wavelength of TiO2 extend from ultraviolet light to visible light region. At the same time, the presence of O-Ti-N bonds can offer an efficient electron moving path and further improve the photogenerated electron transfer rate, so as to enhance the photocatalytic oxidation effect. The synthesized Sn/N-TiO2 photocatalyst only takes 21 min to realize complete oxidation of As(III) (10,000 μg/L, 40 mL) to As(V) under visible light, superior to N-doped TiO2 (27 min) and Sn doped TiO2 (24 min) photocatalysts. The achievements of such efficient photocatalytic oxidation performances result from the synergistic interaction of hydroxyl radicals (·OH), superoxide radical (·O2–), and hole (h+) formed in the photocatalytic oxidation process and the O-Ti-N bond formed by co-doping. This paper provides a new insight for solving arsenic pollution by photocatalytic oxidation technology.

Photoexcitation of planar Wannier excitons by twisted photons

Photoexcitation of planar Wannier excitons by twisted photons in thin semiconductor films is investigated. The excitons are assumed to be already created. The explicit general formulas for transition probabilities between exciton states are derived. The selection rules for the projection of the total angular momentum are obtained. As examples, the Coulomb and Rytova–Keldysh electron–hole interaction potentials are considered. The use of planar excitons as a pure on-chip source of twisted photons is discussed. The formulas obtained also describe photoexcitation of states of electrons and holes bound to charged impurities in planar semiconductors.