Low Energy Region Research Articles

Effect of molar concentration on optoelectronic properties of NiO nanoparticles for p-n junction diode application

In this work, fine nickel oxide nanoparticles (NiO NPs) were successfully made utilizing a straightforward co-precipitation approach at low temperature. The effects of precursor concentration on the structural, optical, and electrical characteristics of NiO nanoparticles were investigated. All indexed diffraction peaks in XRD demonstrate the production of NiO with cubic structure. An increase in NiO crystallite size above 16.8 nm was observed when the precursor concentration exceeds 2 M, suggesting the presence of nanostructure in the final product. In FT-Raman spectra, the band centered at ∼ 500 cm–1 is due to Ni-O stretching (LO) mode, and two-magnon (2 M) scattering mode causes the band at 1514 cm–1. The synthesized product is composed of almost rod-shaped particles with a size range of 10–20 nm, according to FESEM pictures. The UV absorption studies showed a high absorption at the fundamental absorption edges originating at 332 nm, which gradually shifted to a lower energy region up to 400 nm with increasing precursor concentration, which means a reduction in bandgap values. The effect of precursor concentration associated with the electrical characteristics of the produced NiO nanoparticles has been investigated for the temperature range 30 to 130 °C. The I-V characterization was used to compute the different photo-diode parameters including n, ФB, Io, PS, R, QE, and D* . The remarkable high photosensitivity of 1100% and specific detectivity of 4.324 × 10−10 Jones for the diode evaluated at 120 mW/cm2 was observed in a 2 M fabricated diode. These findings imply that all the fabricated diodes are exceptionally light-sensitive and are well-suited for upcoming UV photodetector applications.

First-principles study of effect of impurity compensation on optical properties of Si

Presently, impurity-compensated silicon (Si) has no clear potential applications due to high resistance and few carriers. Thus, it has received little attention from researchers. In this study, we find that impurity compensation can make localized state energy levels form in Si bandgap, which can improve the light absorption of Si in the near infrared region. In this work, in order to comprehensively and deeply understand the photoelectric properties of impurity-compensated Si, the localized state energy levels composed of P<sup>+</sup>/B<sup>–</sup> ions are constructed in Si bandgap through the co-doping of phosphorus (P) and boron (B), thereby forming impurity-compensated Si. The first-principles based on a density functional theory framework is used to study the photoelectric properties of the impurity-compensated Si (n/p-Sic) such as the density of states (DOS), dielectric function and refractive index. The DOS study reveals the following results: after the n- and p-Si with the same concentration of P and B (12.5%) are fully compensated for by impurities, the Fermi energy levels of their compensated counterparts are at the valley bottom formed by the two adjacent DOS peaks, and the DOS is not zero at the valley bottom. In the study of dielectric function and refractive index, it is found that when the doping ratio is <i>C</i><sub>B</sub>/<i>C</i><sub>P0</sub> = 0.25, n-Sic has the largest dielectric function and refractive index in the low energy region. In addition, comparing intrinsic Si with its doped counterparts in the real part (Re) of their dielectric constant, the following regularity is found: in the high energy region of <i>E</i> > 4 eV, the Re values of the intrinsic Si, n/p-Si and p-Sic are negative. In the low energy region of 0.64 eV< <i>E</i> < 1.50 eV, the Re value of n-Sic is negative for the doping ratio of <i>C</i><sub>B</sub>/<i>C</i><sub>P0</sub> = 0.25. The above comparison indicates that the n-Sic with <i>C</i><sub>B</sub>/<i>C</i><sub>P0</sub> = 0.25 can achieve good metallicity in the low energy region, indicating that the electrons in valence band are easily excited by low-energy long-wavelength light. Theoretical studies show that the good photoelectric properties of n-Sic with <i>C</i><sub>B</sub>/<i>C</i><sub>P0</sub> = 0.25 may be related to Si dangling bonds and localized state energy levels in Si bandgap. The Si dangling bonds are caused by the impurity compensation of B dopant for n-Si, leading part of Si-Si bonds to change into Si-B bonds. This study provides theoretical guidance for the application of impurity-compensated Si in the field of photodetectors such as CMOS image sensors and infrared photodetectors.

Synthesis and studies of covalently linked (BODIPY)2-3-pyrrolyl BODIPY triads.

Two novel covalently linked triads containing one 3-pyrrolyl BODIPY unit and two BODIPY units were synthesized over a sequence of steps using meso-(p-formylphenyl)-3-pyrrolyl BODIPY as a key precursor. Both triads were thoroughly characterized and studied by using HRMS, 1D and 2D NMR spectroscopy, X-ray crystallography, absorption, steady-state and time-resolved fluorescence, cyclic voltammetry, and DFT/TD-DFT techniques. X-ray structural analysis of these triads revealed that the dipyrrin units of both meso-BODIPY and 3-pyrrolyl BODIPY were oriented in the same plane whereas the dipyrrin unit of the α-BODIPY unit was oriented almost perpendicular to that of the 3-pyrrolyl BODIPY unit. Both triads showed two well-separated absorption bands corresponding to BODIPY and 3-pyrrolyl BODIPY units in the 510-675 nm region. In these triads, the BODIPY unit absorbs in the higher energy region and acts as an energy donor whereas the 3-pyrrolyl BODIPY unit absorbs in the lower energy region and acts as an energy acceptor. Steady-state and time-resolved fluorescence studies of these triads indicated the possibility of intramolecular singlet-singlet energy transfer with almost 98% efficiency from the BODIPY units to the 3-pyrrolyl BODIPY unit upon selective excitation of the BODIPY unit in both triads. DFT and TD-DFT investigations corroborated the experimental findings.

Structural and vibrational properties of lanthanide Lindqvist polyoxometalate complexes.

Molecular spin qubits have demonstrated immense potential in quantum information science research due to the addressability of electron spins using microwave frequencies, and the scalability and tunability of molecular systems. Exemplary in this regard is the holmium polyoxometalate, [Na9Ho(W5O18)2]·35H2O (HoW10), which features an accessible atomic clock transition at 9.4 GHz; however, the coherence time of this molecule is limited by spin-phonon coupling driven decoherence processes. To limit these decoherence pathways, materials need to be designed to reduce energy overlap between spin and phonon states, and this necessitates developing a better understanding on how structural modifications impact the vibrational landscape for classes of complexes. Herein we conducted a full investigation into the fundamental structural and vibrational properties of the lanthanide Lindqvist polyoxometalate series, [Na9Ln(W5O18)2]·xH2O (Ln = La(III)-Lu(III), except Pm(III)) (LnW10), to assess how structural changes effect vibrational characteristics and to elucidate pathways to improve the coherence properties of HoW10. Single crystal X-ray diffraction results revealed four distinct structural polymorphs in complexes 1-14 wherein first coordination spheres were identical, and differences manifested as changes in lattice packing. Interestingly, the subtle changes in packing exhibited by the four polymorphs were found to impact distortions away from ideal D4d symmetry for each of the LnW10 complexes. Raman and far-infrared (FIR) spectra of complexes 1-14 were collected to identify vibrational modes present in low energy regions and peak fitting assignments were made according to literature precedents. Qualitative and Partial least squares (PLS) analysis show correlations between complex structural parameters with the low energy Raman and FIR vibrational modes of interest. Overall, this investigation shows that the second coordination sphere plays an integral role in modulation of the structural and vibrational characteristics of LnW10 complexes, which makes it a viable route for tuning spin and vibrational manifolds of species within this series.

Influence of relativistic effects on photoionization process of hydrogen-like ions in plasma environment

In this study, the photoionization cross sections of C<sup>5+</sup>, Al<sup>12+</sup>, and W<sup>73+</sup> ions in a Debye plasma environment are calculated in the dipole approximation. The main emphasis is placed on investigating the influence of relativistic effects on shape resonances, Cooper minima, and virtual state effects. The relativistic effects lead to fine-structure splittings, allowing the appearance of double-shape resonance peaks in the total cross-section. Because the width and energy position of resonance peak are affected by the near critical screening length, the increase of nuclear charge Z leads to the significant differences in the size, width, and position of the double-shape resonance peak. The energy position of Cooper minimum in the photoelectrons is related to the critical screening length corresponding to the final continuum state. Unlike the deeper minima observed in the total photoionization cross-sections for C<sup>5+</sup> and Al<sup>12+</sup> ions, for the higher nuclear charge of W<sup>73+</sup> ions, the significant fine-structure splitting arising from relativistic effects results in substantial differences in the positions of the Cooper minima in the partial cross-sections. Therefore, when superimposed on the total cross section, these minima appear shallower. The W<sup>73+</sup> ion has a higher nuclear charge, and the screening length related to the virtual state effect is completely different from that of C<sup>5+</sup> ion and Al<sup>12+</sup> ion. Moreover, for the same screening length, there is a significant difference in the virtual state enhancement amplitude between C<sup>5+</sup> ion and Al<sup>12+</sup> ion in the low energy region .

Dual luminescence and infrared circularly polarized luminescence up to 900 nm with platinum complexes bearing a helical donor-acceptor ligand.

Chiral molecular materials able to emit circularly polarized luminescence (CPL) have attracted considerable interest in the last few decades, due to the potential of CP-light in a wide range of applications. While CP luminescent molecules with blue, green, and yellow emissions are now well-reported, NIR CPL from organic and organometallic compounds lags behind due to the dual challenge of promoting radiative deexcitation of the excited state in this low energy region while assuring a significant magnetic dipole transition moment, a prerequisite for generating CPL. Based on a versatile axially chiral arylisoquinoline ligand, we report the synthesis and chiroptical properties of chiral donor-acceptor platinum(ii) complexes displaying CPL that extends up to almost 900 nm. Interestingly, these emitters show both fluorescence and phosphorescence emissions in solution, with intensities depending on the charge-transfer character of the organic ligand. Experimental and theoretical investigations show that this feature strongly impacts the intersystem crossing event between the singlet and triplet excited states of these complexes and the related phosphorescence lifetime. The effect is less important regarding the CPL, and most complexes show luminescence dissymmetry factors with values up to ca. 2 × 10-3 around 800 nm.

Modulating luminescence through anion variation in lead-free Cs2NaInX6 (X = Cl, Br, and I) perovskites: a first-principles study.

The A2B+B'3+X6-type lead-free halide perovskite Cs2NaInCl6 has demonstrated limited luminescence performance attributed to parity-forbidden transitions in its intrinsic form. While extensive exploration has been dedicated to partial cation substitution in Cs2NaInCl6, there is a noticeable gap in understanding the impact of anion composition on this material. In this study, we investigated the influence of anion composition on the luminescence performance of Cs2NaInX6 using first-principles calculations. We first conducted calculations on Cs2NaInX6 in its intrinsic state and on Cs2NaInCl6 with cation substitution to establish the reliability of the transition dipole moment (TDM) as a luminescence descriptor in this system. Following this, we systematically assessed the formation energies, octahedral distortions, and luminescence properties of Cs2NaInX6 with diverse anion compositions. Despite sharing similar stability, closely aligned with the experimentally accessible Cs2NaInCl6, all mixed halide structures exhibited significant octahedral distortions. Additionally, most of these structures displayed considerably enhanced TDM compared to their single halide counterparts. Notably, the structures Cs2NaInX4X'2-b and Cs2NaInX3X'3-b demonstrated superior luminescence performance compared to other structures. The absorption spectra calculated for selected structures revealed the enhancement of their photo-absorbance in the presence of iodine, particularly in the low energy region. This observation provides additional evidence that light absorbance in different energy regions can be effectively regulated in this way. Finally, we also investigated other optical properties that impact luminescence performances, such as the energy loss spectrum L(ω), the reflectivity spectrum R(ω) and the refractivity index n(ω). The findings offer insights into optimizing the luminescence performance of lead-free halide perovskites through anion composition variation.

Isoscalar giant resonances of <inline-formula><tex-math id="M1">\begin{document}$^{{\bf{18}}}_{{\boldsymbol{\Lambda\Lambda}}}{\bf{O}}$\end{document}</tex-math><alternatives><graphic xmlns:xlink="http://www.w3.org/1999/xlink" xlink:href="4-20231531_M1.jpg"/><graphic xmlns:xlink="http://www.w3.org/1999/xlink" xlink:href="4-20231531_M1.png"/></alternatives></inline-formula> in relativistic approach

The interactions between hyperon-nucleon and hyperon-hyperon have been an important topic in strangeness nuclear physics, which play an important role in understanding the properties of hypernuclei and equation of state of strangeness nuclear matter. It is very difficult to perform a direct scattering experiment of the nucleon and hyperon because the short lifetime of the hyperon. Therefore, the hyperon-nucleon interaction and the hyperon-hyperon interaction have been mainly investigated experimentally by <inline-formula><tex-math id="M4">\begin{document}$\gamma$\end{document}</tex-math><alternatives><graphic xmlns:xlink="http://www.w3.org/1999/xlink" xlink:href="4-20231531_M4.jpg"/><graphic xmlns:xlink="http://www.w3.org/1999/xlink" xlink:href="4-20231531_M4.png"/></alternatives></inline-formula> spectroscopy of single-<inline-formula><tex-math id="M5">\begin{document}$\Lambda$\end{document}</tex-math><alternatives><graphic xmlns:xlink="http://www.w3.org/1999/xlink" xlink:href="4-20231531_M5.jpg"/><graphic xmlns:xlink="http://www.w3.org/1999/xlink" xlink:href="4-20231531_M5.png"/></alternatives></inline-formula> hypernuclei or double-<inline-formula><tex-math id="M6">\begin{document}$\Lambda$\end{document}</tex-math><alternatives><graphic xmlns:xlink="http://www.w3.org/1999/xlink" xlink:href="4-20231531_M6.jpg"/><graphic xmlns:xlink="http://www.w3.org/1999/xlink" xlink:href="4-20231531_M6.png"/></alternatives></inline-formula> hypernuclei. There are also many theoretical methods developed to describe the properties of hypernuclei. Most of these models focus mostly on the ground state properties of hypernuclei, and have given exciting results in producing the banding energy, the energy of single-particle levels, deformations, and other properties of hypernuclei. Only a few researches adopting Skyrme energy density functionals is devoted to the study of the collective excitation properties of hypernuclei. In present work, we have extended the relativistic mean field and relativistic random phase approximation theories to study the collective excitation properties of hypernuclei, and use the methods to study the isoscalar collective excited state properties of double <inline-formula><tex-math id="M7">\begin{document}$\Lambda$\end{document}</tex-math><alternatives><graphic xmlns:xlink="http://www.w3.org/1999/xlink" xlink:href="4-20231531_M7.jpg"/><graphic xmlns:xlink="http://www.w3.org/1999/xlink" xlink:href="4-20231531_M7.png"/></alternatives></inline-formula> hypernuclei. First, the effect of <inline-formula><tex-math id="M8">\begin{document}$\Lambda$\end{document}</tex-math><alternatives><graphic xmlns:xlink="http://www.w3.org/1999/xlink" xlink:href="4-20231531_M8.jpg"/><graphic xmlns:xlink="http://www.w3.org/1999/xlink" xlink:href="4-20231531_M8.png"/></alternatives></inline-formula> hyperons on the single-particle energy of <sup>16</sup>O and <inline-formula><tex-math id="M9">\begin{document}$^{18}_{\Lambda\Lambda}{\rm{O}}$\end{document}</tex-math><alternatives><graphic xmlns:xlink="http://www.w3.org/1999/xlink" xlink:href="4-20231531_M9.jpg"/><graphic xmlns:xlink="http://www.w3.org/1999/xlink" xlink:href="4-20231531_M9.png"/></alternatives></inline-formula> are discussed in the relativistic mean field theory, the calculations are performed within TM1 parameter set and related hyperon-nucleon interaction, and hyperon-hyperon interaction. We find that it gives a larger attractive effect on the <inline-formula><tex-math id="M10">\begin{document}${{\mathrm{s}}}_{1/2}$\end{document}</tex-math><alternatives><graphic xmlns:xlink="http://www.w3.org/1999/xlink" xlink:href="4-20231531_M10.jpg"/><graphic xmlns:xlink="http://www.w3.org/1999/xlink" xlink:href="4-20231531_M10.png"/></alternatives></inline-formula> state of proton and neutron, while gives a weaker attractive effect on the state around Fermi surface. The self-consistent relativistic random phase approximation is used to study the collectively excited state properties of hypernucleus <inline-formula><tex-math id="M11">\begin{document}$^{18}_{\Lambda\Lambda}{\rm{O}}$\end{document}</tex-math><alternatives><graphic xmlns:xlink="http://www.w3.org/1999/xlink" xlink:href="4-20231531_M11.jpg"/><graphic xmlns:xlink="http://www.w3.org/1999/xlink" xlink:href="4-20231531_M11.png"/></alternatives></inline-formula>. The isoscalar giant monopole resonance and quadrupole resonance are calculated and analysed in detail, we pay more attention to the effect of the inclusion of <inline-formula><tex-math id="M12">\begin{document}$\Lambda$\end{document}</tex-math><alternatives><graphic xmlns:xlink="http://www.w3.org/1999/xlink" xlink:href="4-20231531_M12.jpg"/><graphic xmlns:xlink="http://www.w3.org/1999/xlink" xlink:href="4-20231531_M12.png"/></alternatives></inline-formula> hyperons on the properties of giant resonances. Comparing with the strength distributions of <sup>16</sup>O, changes of response function of <inline-formula><tex-math id="M13">\begin{document}$^{18}_{\Lambda\Lambda}{\rm{O}}$\end{document}</tex-math><alternatives><graphic xmlns:xlink="http://www.w3.org/1999/xlink" xlink:href="4-20231531_M13.jpg"/><graphic xmlns:xlink="http://www.w3.org/1999/xlink" xlink:href="4-20231531_M13.png"/></alternatives></inline-formula> are evidently found both on the isoscalar giant monopole resonance and quadrupole resonance. It is shown that the difference comes mainly from the change of Hartree energy of particle-hole configuration and the contribution of the excitations of <inline-formula><tex-math id="M14">\begin{document}$\Lambda$\end{document}</tex-math><alternatives><graphic xmlns:xlink="http://www.w3.org/1999/xlink" xlink:href="4-20231531_M14.jpg"/><graphic xmlns:xlink="http://www.w3.org/1999/xlink" xlink:href="4-20231531_M14.png"/></alternatives></inline-formula> hyperons. We find that the hyperon-hyperon residual interactions have small effect on the monopole resonance function and quadrupole response function in the low-energy region, and have almost no effect on the response functions in the high-energy region.

Tunable long-range spin transport in a van der Waals Fe3GeTe2/WSe2/Fe3GeTe2 spin valve.

The seamless integration of two-dimensional (2D) ferromagnetic materials with similar or dissimilar materials can widen the scope of low-power spintronics. In this regard, a vertical van der Waals (vdW) heterostructure of 2D ferromagnets with semiconducting transition metal dichalcogenides (TMDCs) forms magnetic junctions with exceptional stability and electrical control. Interestingly, 2D metallic Fe3GeTe2 (FGT) reveals above room temperature Curie temperatures and has large magneto anisotropy due to spin-orbit coupling. In addition, it also possesses topological states and a large Berry curvature. Herein, we designed the FGT/WSe2/FGT vdW heterostructure with a uniform and sharp interface so that FGT could maintain its inherent electronic properties. Also, the uniform thickness of the barrier provides a smooth flow of spins through the junctions as tunneling exponentially decays with an increasing barrier thickness. However, strong energy-dependent spin polarization is crucial for achieving optimum spin valve properties, such as large tunneling magnetoresistance (TMR) along with the manipulation of the magnitude and sign reversal. We have observed a shifting of high-energy localized minority spin states toward low-energy regions, which causes spin polarization fluctuation between -42.5% and 41% over a wide range of bias voltage. This leads to a negative TMR% of ∼-100% at 0.1 V Å-1 and also a large positive TMR% at 0.2 V Å-1 and -0.4 V Å-1. Besides, the system exhibits a highly tunable large anomalous Hall conductivity (AHC) of 626 S cm-1. Interestingly, such unprecedented electronic behaviour with large and switchable spin polarization, anomalous Hall conductivity and TMR can be incorporated into MTJ devices, which provide electrical control and long-range spin transport. Additionally, the system emerges as a standout candidate in low-power spintronic devices (e.g., MRAM and magnetic sensors) owing to its distinctive energy-dependent electronic structure with a wide range of external bias.

A neural network potential energy surface of the Li3 system and quantum dynamics studies for the 7Li + 6Li2 → 6Li7Li + 6Li reaction.

A high-precision global potential energy surface (PES) of the Li3 system is constructed based on high-level ab initio calculations, and the root-mean-square error is 5.54 cm-1. The short-range of the PES is fitted by the fundamental invariant neural network (FI-NN) method, while the long-range uses a function with an accurate asymptotic potential energy form, and the two regions are connected by a switching function. Based on the new PES, the statistical quantum-mechanical (SQM) and the time-dependent wave packet (TDWP) methods are used to study the dynamics of 7Li + 6Li2 (v = 0, j = 0) → 6Li7Li + 6Li reactions in the low collision energy region (10-11 to 10-3 cm-1) and the high collision energy region (8 to 800 cm-1), respectively. In the high collision energy region, the calculation results of the SQM method and the TDWP method are inconsistent, indicating that the reaction dynamics does not follow the statistical behavior in the high collision energy region. In addition, we found that the Coriolis coupling effect plays an important role in this reaction. The symmetric forward-backward scattering in the total DCS indicates that the reaction follows the complex-forming reaction mechanism.

On the nanoscale interface, electronic structure, and optical properties of nanocarbon-reinforced calcium silicate hydrates

This study presents results from quantum chemical simulations of the synergetic interaction, electronic structure, and optical properties of calcium-silicate hydrates (C-S-H) reinforced by graphene-nanoribbons and single-walled carbon nanotubes (SWCNT). The calculations show that C-S-H/graphene-nanoribbon and C-S-H/SWCNT composites are stabilized by electrostatic interaction due to the charge transfer from Ca ions at the interface of C-S-H to the nearby C atoms of the graphene-nanoribbon and SWCNT. Removing Ca ions at the interface drastically decreases the strength of interaction into a weak van der Waals type. The Bader charge transfer analysis and electron distribution topology further confirm these results. Generally, the electronic states of the graphene-nanoribbon and SWCNT are shifted to lower energy in the complex. The electronic structure of graphene-nanoribbon and SWCNT is susceptible to the Ca ions-rich C-S-H environment. The composites’ overall absorption spectra can be considered superimposed of the isolated nanocarbon and C-S-H except in the lower energy region due to charge transfer and realignment of energy states. The results presented here reveal the bonding mechanism of the C-S-H with nanocarbon at the fundamental level. This work serves as a reference for the nanoengineering cement-based material with nanocarbon for the next-generation smart infrastructure.

Optimization and characterization of a coincidence beta-ray spectrometer

Aimed at beta spectrometry and dosimetry for mixed beta-gamma fields, a Si-plastic scintillator coincidence beta-ray spectrometer has been developed. The spectrometer collects pure beta-ray spectra by rejecting the gamma-ray detection events through coincidence. Both pulse height and arrival time of each detection event were recorded in list mode by a compact digital processing system. Spectral measurements were carried out using mixed beta-gamma fields from 90Sr/90Y and 137Cs sources for various beta and gamma count rates to evaluate the system performance. Coincidence beta spectra were collected for four fixed beta count rates (7.3–241 cps) from 90Sr/90Y while the gamma count rate from 137Cs was varied from 500 to 8000 cps. The coincidence beta spectrum was stable and unperturbed by the gamma detection events for most measurements while notable perturbation was observed in the low energy region when the beta to gamma count ratio is very low.

Anisotropic properties of two-dimensional (2D) tin dihalide (SnX2, X = Cl, Br, I) monolayer binary materials

This paper investigated the electronic properties and photoresponse of two-dimensional SnX2 (X = Cl, Br, I) monolayer binary materials using computational techniques. The calculated band structure and density of states indicate that these are large band gap semiconducting materials with an indirect band gap. The studied chemical bonding mechanism shows the existence of the hybrid bonding of ionic and covalent bonds in these dihalide materials. The valence band (VB) and conduction band (CB) edge positions are also estimated, using the concept of electronegativity and band gap, to investigate the photocatalytic activity of SnX2. Next, we investigated the polarization and energy-dependent dielectric and optical functions along the crystallographic axes of these materials in the linear response approach of the perturbing incident oscillating light field. These materials exhibit an anisotropic behavior of these functions, especially in the high-energy visible and low-energy ultraviolet (UV) regions. The absorption of incident light photons is very fast in SnI2 than SnBr2 and SnCl2 in the low-energy UV region. It demonstrates the higher absorption coefficient and optical conductivity in Snl2. The obtained average static refractive index of SnCl2 is comparable to that of glass (1.5), showing its application as transparent material. The low reflection coefficient, less than 20%, makes them superior for antireflection coating materials in the infrared and visible regions. The prominent energy loss peaks show the existence of plasmon resonances in these materials. The most of losses occur in the UV region. The investigated electronic and photoresponse properties indicate that these Sn-based dihalide materials are excellent for electronic devices and optoelectronic applications. Also, the calculated VB and CB edge positions with respect to the normal hydrogen electrode show the favorable water-splitting capability of these materials.

Honeycomb Electron Lattice Induced Dirac Fermion with Trigonal Warping in Bilayer Electrides.

Emergent fermions arising from the excess electrons of electrides provide a new perspective for exploring semimetal states with unique Fermi surface geometries. In this study, a class of unique two-dimensional (2D) highly anisotropic Dirac fermions is designed using a sandwich structure. Based on the structural design and first-principles calculations, 2D electride MB (M = Ca/Sr, B = Cl/Br/I) is an ideal candidate material. The excess electrons of the bilayer MB could be stably localized in the interstitial cavities, constructing a natural zigzag honeycomb electron sublattice that further forms a Dirac fermion. Compared with traditional Dirac semimetals, 2D Dirac electrides exhibited rich physical properties: i) The Fermi surface shows trigonal warping in low-energy regions. In particular, the geometry of the Fermi surface determines the high anisotropy of the Fermi velocity. ii) A pair of Dirac fermions are protected by three-fold rotational symmetry and exhibit strong robustness. iii) Electride MB possesses a lower work function that strongly correlates with the surface area of the emission channel. Based on these properties, an electron-emitting device with multifunctional applications is fabricated. Therefore, this study provides an ideal platform for studying potential entanglement between structures, electrides, and topological states.

Fusion Dynamics of 27Al + 74Ge Nuclear Reaction

The experimental data for the nuclear fusion of 27Al with 74Ge are examined within the context of symmetric-asymmetric Gaussian barrier distribution (SAGBD) model in sub-barrier domain. For bombarding energies smaller than the Coulomb barrier, predictions owing to simple Wong formula are found to be much smaller with reference to experimental outcomes. On other side, the SAGBD method is used, wherein impacts of inherent channels as a result of its multidimensional aspect of quantum mechanical tunneling arises because of weighted Gaussian function, to get desired outcomes. Larger fusion enhancement appears at lower energy region, which signifies the effective participation of inherent channels originated due to structure of participants. In present approach, the impacts of various inherent channels are cumulatively determined by calculating values of channel couplings parameter (λ) & VCBRED . Present calculations due to the SAGBD method suggests that the theoretical fusion excitation functions for 27Al + 74Ge reaction are in close resemblance with experimental findings around the nominal barrier.

Dibenzi Heteroheptaphyrin(2.0.1.1.1.1.0)s: Synthesis, Spectral, Redox and Theoretical Studies.

Three examples of dibenzi heteroheptaphyrin(2.0.1.1.1.1.0)s were synthesized by condensing bis(phenylene ethene) based hexapyrrane with appropriate diol, 2,5-bis(α-hydroxy-α-arylmethyl) thiophene or selenophene in CH2 Cl2 under BF3 ⋅ OEt2 catalyzed inert atmosphere conditions followed by DDQ oxidation in open air. HR-MS analyses confirmed the identities of dibenzi heteroheptaphyrins. The DFT optimized structures revealed that dibenzi heteroheptaphyrins were highly distorted nonplanar macrocycles with two thiophene rings preferred to be in an inverted conformation. 1D & 2D NMR helped in deducing the molecular structures of dibenzi heteroheptaphyrins and supported their nonaromatic nature. The theoretical NMR calculations were carried which matched closely with the experimental NMR data. NMR studies also revealed that the π-delocaliztion was significantly altered in dibenzi heteroheptaphyrins compared to previously reported dibenzi hexaphyrins. The dibenzi heptaphyrins showed one sharp absorption band in 400-500 nm region and a broad band in the region of 600-800 nm which were bathochromically shifted in their diprotonated derivatives. The theoretical absorption calculations corroborate the slight hypsochromic shift of the broad absorption band in the lower energy region of dibenzi heptaphyrins compared to dibenzi hexaphyrins. The electrochemical studies revealed that the dibenzi heptaphyrins were easier to reduce but difficult to oxidize compared to dibenzi hexaphyrins.

Suction Control of a Boundary Layer Ingestion Inlet

This study presents a numerical investigation of suction control in an aggressive S-shaped air intake with large boundary ingestion. The results show that the variation of suction control parameters such as suction location, suction pipe diameter, and suction angle all have an impact on the effectiveness of the flow control. In general, further upstream suction, such as near the throat, is favorable for the decrease of the second flow intensity and the area of the low-energy fluid region at the exit of the S-shaped inlet. However, it is bad for the total pressure recovery and the circumferential total pressure uniform distribution. From the perspective of the uniformity of the total pressure distribution at the air intake exit, there is an optimal location for suction between the throat and the separation start point. A bigger suction pipe diameter brings better effects as the suction location and suction angle keep constant, due to more low-energy fluid being sucked out. But this doesn’t mean the largest mass flow suction results in the biggest improvement. Overall, sucking at the 1st bend, with suction angle and suction pipe diameter equaling 15 degrees and 12 mm, respectively, is the optimal suction scheme here. Since the change rule of the cross-section area along the centerline has not changed during suction control, the second flow and complex surface streamline at the air intake exit cannot be eliminated, though they can be decreased a lot with reasonable suction control. Similarly, owing to large boundary ingestion, the remarkable low-energy fluid region always exists despite the significant reduction of the separation and second flow, which is very different from the results of this kind of micro-suction executed in the non-BLI S-duct. To pursue a higher improvement, suction combined with vortex generator vanes has been further studied. Corresponding results analysis shows that the hybrid flow control method has great potential and should be investigated in detail in the future.

Analysis of data for γp → f 1(1285)p photoproduction* *Partially supported by the National Natural Science Foundation of China (12175240, 12147153, 11635009, 12305097, 12305137), the Fundamental Research Funds for the Central Universities, and the China Postdoctoral Science Foundation (2021M693141, 2021M693142)

The photoproduction of the meson off the proton target is investigated within an effective Lagrangian approach. The t-channel ρ- and ω-exchange diagrams, u-channel nucleon-exchange diagram, generalized contact term, and s-channel pole diagrams of the nucleon and a minimal number of nucleon resonances are taken into account in constructing the reaction amplitudes to describe the experimental data. Three different models, that is, the Feynman, Regge, and interpolated Regge models, are employed, where the t-channel reaction amplitudes are constructed in Feynman, Regge, and interpolated Regge types, respectively. The results show that neither the Feynman model with two nucleon resonances nor the interpolated Regge model with one nucleon resonance can satisfactorily reproduce the available data for . Nevertheless, in the Regge model, when any one of the , , , , , , , , and resonances is considered, the data can be well described. The resulting resonance parameters are consistent with those advocated in the Particle Data Group (PDG) review. Further analysis shows that, in the high-energy region, the peaks of differential cross sections at forward angles are dominated by the contributions from t-channel ρ- and ω-exchange diagrams, while in low-energy region, the s-channel pole diagrams of resonances also provide significant contributions to the cross sections.

Investigations of Gamma and Neutron Shielding Parameters of Ti-Nb-Fe-Cr Alloys with Varying Cr Concentrations

The Ti-Nb-Fe-Cr alloys are used in various fields, such as nuclear radiation shielding, cladding material in nuclear reactors, and implants in the medical field. It is one of the best materials for biomedical applications as it is biocompatible, is corrosion resistant, and has good mechanical properties. As nuclear radiation emanates from various sources in a nuclear reactor, the behavior of this alloy with the interaction of gamma and neutrons has not been well studied. In the present investigations, the interaction of gammas and neutrons with Ti-27Nb-7Fe-xCr (x = 0, 2, 4, 6, and 8 wt%) alloys is studied in order to understand the radiation shielding properties and their usefulness in biomedical applications. Gamma-ray–interaction parameters such as MAC, HVL, MFP, Zeff, Zeq, Neff, and multilayer energy absorption buildup factor (MLEABF) are estimated using EpiXs, PyMLBUF, and NGCal software in the energy range of 1 keV to 15 MeV. The multilayer buildup factor (MLBF) is calculated for cortical bone and for alloys with varying Cr concentrations. Comparison of the MLBF values of alloys with cortical bone shows that in the lower-energy region as well as the higher-energy region above 0.5 MeV, alloys and cortical bone yield the same values, indicating that the alloys behave as cortical bone in this energy region. Mass attenuation factors (MAFs) of thermal and fast neutrons are also calculated for various elastic modulus values of selected alloys at thermal and fast neutrons. It is found that the elastic modulus increases with increasing MAF values of both fast and thermal neutrons. By increasing the Cr content in the Ti-27Nb-7Fe alloy, the elastic modulus decreases. The relationship between the MAF of neutrons and the elastic modulus of the alloy is established for the first time.

Dual-energy micro-focus computed tomography based on the energy-angle correlation of inverse Compton scattering source.

Inverse Compton scattering (ICS) source can produce quasi-monoenergetic micro-focus X-rays ranging from keV to MeV level, with potential applications in the field of high-resolution computed tomography (CT) imaging. ICS source has an energy-angle correlated feature that lower photon energy is obtained at larger emission angle, thus different photon energies are inherently contained in each ICS pulse, which is especially advantageous for dual- or multi-energy CT imaging. This study proposes a dual-energy micro-focus CT scheme based on the energy-angle correlation of ICS source and tests its function using numerical simulations. In this scheme, high- and low-energy regions are chosen over the angular direction of each ICS pulse, and dual-energy projections of the object are obtained by an angularly-splicing scanning method. The field-of-view (FOV) of ICS source is extended simultaneously through this scanning method, thus the scale of the imaging system can be efficiently reduced. A dedicated dual-energy CT algorithm is developed to reconstruct the monoenergetic attenuation coefficients, electron density, and effective atomic number distributions of the object. A test object composed of different materials (carbon, aluminium, titanium, iron and copper) and line pairs with different widths (15/24/39/60 μm) is imaged by the proposed dual-energy CT scheme using numerical simulations, and high-fidelity monoenergetic attenuation coefficient, electron density, and effective atomic number distributions are obtained. All the line pairs are well identified, and the contrast ratio of the 15 μm lines is 22%, showing good accordance with the theoretical predictions. The proposed dual-energy CT scheme can reconstruct fine inner structures and material compositions of the object simultaneously, opening a new possibility for the application of ICS source in the field of non-destructive testing.