Calculation Of Spectra Research Articles

A model for analytical calculations of synthetic neutron energy spectra from beam-target reactions

Abstract We present a fully analytical model for calculating energy spectra of neutrons generated by fusion reactions involving a fast ion, or beam, and a stationary ion, or target, in magnetic fusion plasmas. For neutrons moving along the line-of-sight of a detector, the neutron spectrum is given by an analytical expression and the usual differential cross section. This makes the model several orders of magnitude faster than ordinary Monte Carlo simulations and free of any related statistical noise. 
Additionally, the analytical description of the reaction physics provides much more insight into the formation of the spectrum. An example of this is the bias of beam-target spectra towards high-energy neutron counts, which corresponds to forward-emission events. On the other hand, the fast-ion uniform gyro-angle distribution has an opposite effect, but is ultimately weaker than the preferential forward emission of neutrons.
The model is validated against numerical calculations from the forward model code GENESIS to verify its validity and it is furthermore derived from a probabilistic viewpoint, adding further insight.

[formula omitted] phase diagram of Na[formula omitted]C[formula omitted]O[formula omitted] at pressures up to 100 GPa

In this work, a detailed search for stable structures of the Na2C2O5 composition was carried out using first-principles calculations and modern crystal structure prediction approaches. It was found that the Na2C2O5 compound is formed as a result of the reaction Na2CO3 + CO2 at a pressure of 4.5 GPa at 0 K and is stable in the P21 structure. This structure is consistent with recent experiments on the synthesis of Na2C2O5. The structure of Na2C2O5-P21 belongs to a new class of compounds, namely pyrocarbonates, and is characterized by the presence of [C2O5] pyro-groups formed by [CO3] triangles bonded through a common oxygen atom. Unlike alkaline earth metals, stable structures characterized by the presence of [CO4] tetrahedra have not been found for Na2C2O5. The calculated P–T phase diagram indicates the stability of Na-pyrocarbonate relative to the decomposition reaction in the pressure range 4.5–52.7 GPa at 0 K (6–58.2 GPa at 1000 K). Thus, for the first time, the lower limit of stability of Na-pyrocarbonate has been determined, which at 0 K is the same as that of the recently discovered Li-pyrocarbonate. Calculations of the phonon spectrum indicate that Na-pyrocarbonate is dynamically stable at atmospheric pressure.

Functional ionic liquid anchored TS-1 molecular sieve with multiple adsorption sites for efficient capture and separation of CO2 in flue gas systems

Solid adsorption using porous molecular sieves are promising technology to capture CO2 from the air and industrial gases. However, the adsorption capacity and stability for most molecular sieves in complex gas systems are undesirable. The presence of alkaline substances can improve the absorption capacity of materials by altering the surface properties and enhancing the interaction with CO2. To improve the adsorption performance, we introduced amine functionalized ionic liquids (ILs) 1-aminopropyl-3-methylimidazolium bromide (APMImBr, with one amine group) and Bis-(3-aminopropyl-1-imidazole) ethylidene dibromide (BAPImEDB, with two amine group) on the surface of TS-1 molecular sieve. Under optimal experimental conditions, APMImBr and BAPImEDB modified TS-1 molecular sieves have high adsorption capacity (increased by 148.5% and 218%, respectively) and universal adaptability and renewability. According to CO2-TPD, XPS spectrum and quantum chemical calculations, the role of amine-based ILs can significantly enhance the weak and medium-strength basic sites, forming a multi-point alkaline effect and enhancing the adsorption capacity through weak interactions (van der waals and hydrogen bonding) with CO2. Overall, the research on multi amine functionalized ionic liquid composite solid adsorbents based on porous molecular sieves for carbon dioxide capture and recovery provides valuable insights for achieving sustainable development goals.

A novel pyrazole-pyrazoline fluorescent probe for the detection of Cu2+ and Fe3+ in living cells

Copper ions and iron ions are abundant metal ions in nature, and are also essential trace elements in the human body, playing a crucial role in various physiological activities. However, the detection of copper and iron ions also poses significant challenges. This article reports the synthesis of a novel fluorescent probe X2 based on the pyrazole structure, which exhibits unique optoelectronic properties, strong biological activity, good selectivity, excellent detection limit, high sensitivity, and its structure was characterized by 1H NMR, 13C NMR, and HR-ESI-MS. The obtained probe exhibits AIE characteristics, and its mechanism was analyzed through infrared spectrum and theoretical calculations. Finally, through cytotoxicity and cell imaging experiments, it was demonstrated that the probe has low toxicity and can be used in the field of biology. This article provides a new approach for detecting copper and iron ions using fluorescent probes with pyrazole structures.

X-Ray Spectra of Black Hole X-Ray Binaries with Returning Radiation

In the disk–corona model, the X-ray spectrum of a stellar-mass black hole in an X-ray binary is characterized by three components: a thermal component from a thin and cold accretion disk, a Comptonized component from a hot corona, and a reflection component produced by illumination of the cold disk by the hot corona. In this paper, we assume a lamppost corona, and we improve previous calculations of the X-ray spectrum of black hole X-ray binaries. The reflection spectrum is produced by the direct radiation from the corona as well as by the returning radiation of the thermal and reflection components and is calculated considering the actual spectrum illuminating the disk. If we turn the corona off, the reflection spectrum is completely generated by the returning radiation of the thermal component, as it may happen for some sources in soft spectral states. After choosing the radial density profile of the accretion disk, the ionization parameter is calculated self-consistently at any radial coordinate of the disk from the illuminating X-ray flux and the local electron density. We show the predictions of our model in different regimes, and we discuss its current limitations as well as the next steps to improve it.

DFT and Model Hamiltonian Study of Optoelectronic Properties of Some Low-Symmetry Graphene Quantum Dots.

We have studied the electronic and optical properties of three low-symmetry graphene quantum dots (GQDs), with point-group symmetries C2v and C2h. For the calculations of linear optical absorption spectra, we employed both first-principles time-dependent density-functional theory (TDDFT) and the electron-correlated Pariser-Parr-Pople (PPP) model coupled with the configuration-interaction (CI) approach. In the PPP-CI approach, calculations were performed using both screened and standard parameters, along with efficiently incorporating electron correlation effects using multireference singles-doubles CI for both ground and excited states. We assume that the GQDs are saturated by hydrogen atoms at the edges, making them effectively polycyclic aromatic hydrocarbons (PAHs) dibenzo[bc,ef]coronene (also known as benzo(1,14)bisanthene, C30H14) and two isomeric compounds, dinaphtho[8,1,2abc;2',1',8'klm]coronene and dinaphtho[8,1,2abc;2',1',8'jkl]coronene with the chemical formula C36H16. The two isomers have different point group symmetries; therefore, this study will also help us understand the influence of symmetry on the optical properties. A common feature of the absorption spectra of the three GQDs is that the first peak representing the optical gap is of low to moderate intensity, while the intense peaks appear at higher energies. For each GQD, PPP model calculations performed with the screened parameters agree well with the experimental results of the corresponding PAH and also with the TDDFT calculations. To further quantify the influence of electron-correlation effects, we also computed the singlet-triplet gap (spin gap) of the three GQDs, and we found them to be significant.

Strain-tunable robust ferroelectricity in two-dimensional monochalcogenide heterostructures

Low-dimensional layered ferroelectric van der Waals heterostructures (vdWHs) are of tremendous interest for novel nanoscale electronic applications, including nonvolatile memories, transistors, and sensors. Here, we design SnS/GeSe multilayer vdWHs and show that the construct is ferroelectric with a spontaneous polarization of 3.71 × 10-10Cm−1. We computationally analyze SnS and GeSe monolayers (MLs) and SnS/GeSe heterostructures using density functional theory (DFT) with van der Waals (vdW) correlations. Specifically, we determine structural parameters, formation energies, polarization, and phonon modes. Negative formation energies with real frequencies of phonon spectra confirm the (relative) stabilities of SnS and GeSe monolayers (MLs) and SnS/GeSe heterostructures. The electronic properties of both monolayers are retained in the SnS/GeSe construct, which exhibits a direct band gap with a value of 1.13 eV. The calculations of phonon spectra and double-well potential of monolayers unveil a Pnm21 ferroelectric – Pnmm paraelectric phase transformation. The SnS/GeSe multilayer shows the largest spontaneous polarization of 3.71 × 10-10Cm−1compared to 2.78 × 10-10Cm−1and 3.69 × 10-10Cm−1for SnS- and GeSe-MLs, respectively.Additionally, we demonstrate that the spontaneous polarization, band gap, dynamic stability, and band gap types of SnS/GeSe heterostructures can be tuned through the application of biaxial strains. For an in-plane 5 % tensile strain, SnS/GeSe has a spontaneous polarization of 3.90 × 10-10Cm−1. The band gap of the SnS/GeSe heterostructure widens with increasing tensile biaxial strain, maintaining its characteristics as a direct band gap semiconductor up to 2 % tensile strain. These findings demonstrate that SnS/GeSe heterostructures are promising materials with significant potential for applications in nanoelectronics.

Isoquinoline alkaloids with bioactive constituents from the roots and rhizomes of Hylomecon japonica

Isoquinoline alkaloids are important effective chemical components separated from the Hylomecon japonica, which were mostly reported as planar structures. By using chiral HPLC, we have concluded that some natural isoquinoline alkaloids exist as enantiomeric mixtures, providing a novel direction for future research on isoquinoline alkaloids. Finally, three pairs of enantiomeric isoquinoline alkaloids (1–3, including five undescribed compounds-1a/1b, 3a/3b and 2b), together with another eight known isoquinoline alkaloids (4–9) were isolated from the roots and rhizomes of Hylomecon japonica. Their structures were elucidated by NMR, HRESIMS, UV, IR, and their absolute configurations were further defined by quantum chemical calculations of ECD spectra. The cytotoxic activities of these isolated compounds in MCF-7 cells were evaluated by MTT methods. Among them, the alkaloids 1a, 1b, 2b, 3b and other known alkaloids 5a and 5b had good inhibitory effects on MCF-7 cells of breast cancer in vitro, with an IC50 lower than 20 μM.

In-medium gluon radiation spectrum with all-order resummation of multiple scatterings in longitudinally evolving media

Over the past years, there has been a sustained effort to systematically enhance our understanding of medium-induced emissions occurring in the quark-gluon plasma, driven by the ultimate goal of advancing our comprehension of jet quenching phenomena. To ensure meaningful comparisons between these new calculations and experimental data, it becomes crucial to model the interplay between the radiation process and the evolution of the medium parameters, typically described by a hydrodynamical simulation. This step presents particular challenges when dealing with calculations involving the resummation of multiple scatterings, which have been shown to be necessary for achieving an accurate description of the in-medium emission process. In this paper, we extend our numerical calculations of the fully-resummed gluon spectrum to account for longitudinally expanding media. This new implementation allows us to quantitatively assess the accuracy of previously proposed scaling laws that establish a correspondence between an expanding medium and a “static equivalent”. Additionally, we show that such scaling laws yield significantly improved results when the static reference case is replaced by an expanding medium with the temperature following a simple power-law decay. Such correspondence will enable the application of numerical calculations of medium-induced energy loss in realistic evolving media for a broader range of phenomenological studies.

Simulation of Space Charge Effects in Fourier Transform Quadrupole Ion Traps (FT-QITs).

We present ion dynamics simulations regarding the effect of space charge on the performance of Fourier transform quadrupole ion traps (FT-QITs) with special attention to signal stability, mass resolving power, and sensitivity. Ion trajectory simulations within an idealized QIT geometry are performed by applying a dedicated application (QITSim) using an in-house developed open simulation framework (IDSimF). Image current detection transients are generated by the application and are subsequently transformed into frequency spectra of ion secular motion. Such frequency spectra are the basis for the calculation of mass spectra in FT-QIT instruments. The simulation results are used to assess the extent of space charge induced effects regarding the analytical performance of FT-QIT systems. The simulation results for two Cl+ and seven Xe+ isotope ions exhibit diverse space charge induced phenomena. Most prominently, complete isotope signal fusion, quantitative individual signal suppression, and severe signal distortions are observed even at low absolute numbers of trapped ions. Furthermore, significant shifts of the secular oscillation frequencies occur, even when the signal shape appears to be mostly unaffected and when the frequency separation for trapped ions with different masses is large. This significantly limits the applicability of FT-QIT systems for high resolution mass spectrometry. An increase of the RF amplitude of the trapping field as well as increasing the extent of ion excitation partly mitigate these adverse space charge effects; nevertheless, the usable operational range of the simulated FT-QIT system for analytical applications remains rather narrow.

RASCBEC: Raman spectroscopy calculation via born effective charge

We present a reformulated algorithm for ab initio calculations of Raman spectra for large systems by applying an external electric field, and complement it by a code implementation we name RASCBEC. With the RASCBEC code, we have successfully benchmark crystalline materials and compute Raman spectra of large molecules, and amorphous oxides. Our results demonstrate a remarkable level of agreement with the results from other commonly used codes as well as the experimental data. The electric field approach for Raman spectra calculation is designed to overcome the computational challenges associated with the conventional method, which requires calculating the macroscopic dielectric tensor at numerous molecular geometries. This approach is favored because it can significantly reduce computational time. We reformulated this method by obtaining the Raman intensity from the first-order derivative of the Born Effective Charge (BEC), which is computed directly from vasp (the Vienna Ab Initio Simulation Package). This differs from other electric field-based methods that calculate Raman intensities as the second-order derivative of force with respect to the electric field. By reducing the order of derivatives, we can avoid numerical noise and accuracy concerns. Additionally, since forces are often very small numbers, taking the derivative of BEC is numerically more stable, allowing our method to be applied to a broader range of material parameters. This advantage makes RASCBEC particularly beneficial for large molecules and extensive amorphous systems.

Robust global optimization of plasmonic filter based on Q factor analysis using graded index

Abstract To reduce the impact of uncertainties in various manufacturing processes while maintaining satisfactory performance level, we propose a robust global optimization approach for plasmonic filters based on extraordinary optical transmission by use of Q factor analysis with reasonable computational cost. The gradient index is employed as a metric for robustness, and the multiobjective genetic algorithm is selected as a global optimization tool. The figures of merit and gradient index are chosen as two objective functions with the design variables being the slit width, slit height, and period of the slit array, respectively. The finite element method is employed to investigate a variety of optical properties rigorously. The numerical optimization results demonstrate that the proposed approach provides improved effectiveness and efficiency in designing plasmonic filters under fabrication uncertainties by using Q factor analysis. The method proposed in this study enables systematic robust optimization while accounting for manufacturing uncertainties, which would be infeasible under typical time constraints. Specifically, within the proposed optimization framework, Q factor analysis can be employed due to a 20.60-times reduction in computational time. To the best of our knowledge, this represents the first robust optimization design for enhanced filter performance based on Q factor analysis in EOT, necessitating comprehensive spectrum calculations alongside fabrication tolerance considerations.

Structural, electronic, optical, mechanical, and phononic bulk properties of tetragonal trirutile antimonate MSb2O6 (M = Fe, Co, Ni, or Zn): a first-principles prediction for optoelectronic applications

Abstract This work does an extensive analysis of the optoelectronic and mechanical properties of the tri rutile structure type 3d transition metal Antimonate MSb2O6 (M = Fe, Co, Ni, or Zn), for the first time, utilizing the pseudo-potential plane wave approach within the density functional theory framework. When calculating the structural, optical, and mechanical properties, the exchange–correlation interactions were studied using the GGA-PBE functional, whereas when computing electronic, it is analyzed using the HSE06 hybrid functional. The equilibrium lattice parameters exhibit good agreement with the available experimental results. The electronic properties were estimated using the GGA-PBE and HSE06 functionals. Based on the calculated electronic properties with the GGA-PBE functional, the FeSb2O6, CoSb2O6, and NiSb2O6 materials exhibit metallic behavior with energy gap values of 0 eV, while ZnSb2O6 is a semiconductor with a narrow direct band gap (Γ–Γ) of 0.5 eV. Furthermore, the computed band gaps using the HSE06 functional are 0 eV, 0 eV, 1 eV (Γ–Γ), and 4 eV (Γ–Γ) for FeSb2O6, CoSb2O6, NiSb2O6, and ZnSb2O6, respectively. Density of states diagrams were used to gain deeper insights into the characteristics of the energy bands. The optical properties of these compounds, such as the dielectric function, energy loss function, conductivity, reflectivity, refractive index, and absorption coefficient were investigated over the energy range of 0 to 40 eV. The materials exhibited a high absorption coefficient and a significantly low reflectivity within the UV–vis energy spectrum. The negative cohesive energy Ecoh implies the chemical (thermodynamic) stability of the trirutile MSb2O6 (M = Fe, Co, Ni, or Zn). Mechanical stability is confirmed by applying the Born stability criteria using elastic constants (Cij). The absence of imaginary frequencies in the phonon spectrum calculations confirms the dynamic stability of the studied compounds. These results are consistent with previous experimental research on these materials in photocatalysis and gas sensor applications. On the other hand, these compounds possess exceptional high and broad optical absorption UV range, making them suitable for use in next-generation ultraviolet photodetectors.

Ab initio investigation of structural, elastic, dynamic, and electronic properties of YN binary rare earth nitride in ZB cubic phase

This research employs ab initio calculations, utilizing the FP-LAPW method as implemented in WIEN2k and the PP-PW method in QUANTUM ESPRESSO, within the framework of the GGA-PBE approximation, to investigate the physical properties of the rare earth nitride binary YN. Structural parameters of YN are determined, yielding predictive results consistent with recent calculations. Furthermore, a comprehensive investigation into mechanical behavior and elastic properties confirms the mechanical stability of YN in its cubic ZB structure. An analysis of the anisotropy coefficient reveals its elastic anisotropy. The dynamic stability of YN is investigated through PW-scf calculations using DFPT theory, enabling the calculation of phonon spectra, frequencies, and polarization vectors. These findings affirm the stability of YN material in the B3 structure, which can be experimentally synthesized. Electronic properties are probed, showing semiconductor behavior, utilizing GGA mBJ, and YS PBE0 methods to ascertain band gap values in the B3 structure. This suggests its potential for adoption in optoelectronic and photonic devices.

New Low-Temperature Collector for Flotation Separation of Quartz and Hematite after Reduction Roasting and Its Mechanism.

It is an effective method to separate hematite by converting it to magnetite by reduction roasting and then separating it by magnetite separation. However, quartz will partially remain in the concentrates. Therefore, it is significant to separate quartz from the concentrates to produce high-quality iron concentrates. In this work, N-{3-[(2-propylheptyl)oxy]propyl}propane-1,3-diamine (PPPDA) was synthesized and served as a collector for low-temperature flotation to separate quartz from magnetite that was generated by reduction roasting of hematite. The flotation experiment and principle of the PPPDA collector on quartz and the new generated magnetite surface were studied by flotation experiments, ζ potential measurement, Fourier transform infrared spectroscopy (FTIR), X-ray photoelectron spectroscopy (XPS), and density functional theory (DFT) calculations. Flotation data showed that, in the pH range of 5-9, when PPPDA dosage was 15 mg/L and temperature was 10-30 °C, PPPDA has good collecting ability on quartz minerals, which could make the recovery difference between quartz and the new generated magnetite reach more than 95%. Artificial mixed ore experiments at a low temperature of 10 °C yielded a concentrate with an iron grade of 64.41% and an iron recovery of 78.98%. The data of ζ potential, FTIR spectrum, and XPS and DFT calculations confirmed that PPPDA could not be adsorbed on the new generated magnetite, and the adsorption principle between PPPDA and quartz was mainly electrostatic adsorption and hydrogen bond adsorption.

Beyond the random phase approximation (RPA): First principles calculation of the valence EELS spectrum for KBr including local field, quasiparticle, excitonic and spin orbit coupling effects

The low energy region (< 50 eV) of the electron energy loss spectrum (EELS) can contain a great deal of spectral detail associated with excitations of the valence electrons. Calculation of the spectra from first principles can assist with interpretation and the most widely used method is the random phase approximation (RPA), usually neglecting local field effects (LFE). For KBr this approach is insufficient due to the importance of quasiparticle and excitonic effects. Calculations including these multi-electron effects are shown to give much improved agreement with the experimental spectra, and the inclusion of spin-orbit coupling (SOC) reproduces the excitonic doublet just above band-edge onset. A review of the complex theory behind these methods is given along with practical guidance on performing these calculations.

First-principles calculations of phase transition, phonon spectra, thermodynamic properties and elasticity for PuO2 polymorphs

The first principles are utilized to calculate the phase transition, phonon spectra, thermodynamic properties, and elasticity of PuO2 under varying pressures. Under the compression condition, the anticipated pressure of phase transition from Fm3‾m to Pnma is 26.7 GPa, from Pnma to Cmcm is 112.9 GPa, and from Cmcm to I4/mmm phase is 588.0 GPa. As the pressure decreases, the phase transition pressure of anticipating from Fm3‾m phase to P42/mnm phase occur at −8.6 GPa. The phonon spectra of these six structures show that all phases are dynamically stable under the selected pressure. Meanwhile, the verification results of the mechanical stability criterion show that Fm3‾m, Pnma, Cmcm and I4/mmm of PuO2 are mechanically stable, nevertheless P42/mnm is unstable in high pressure. The thermodynamic properties were then calculated to further research the patterns of variation in the coefficient of thermal expansion, bulk modulus, Gibbs free energy, and heat capacity with temperature, and these were compared with experimental data.

Measurement of gamma field inside the biological concrete shielding of VVER-1000 Mock-Up at the LR-0 reactor

The long-term operation of existing nuclear power reactors is a crucial concern due to the complexities and expenses associated with replacing key components, such as the reactor pressure vessel and reactor internals. Gamma radiation, a byproduct of nuclear reactions and radioactive decay, significantly influences the lifetime of these components. This radiation is responsible for various degradation pathways leading to void swelling in steel reactor components and cracking or other radiation damage in concrete structures.A study conducted at a full-scale mock-up of the VVER-1000 reactor at the LR-0 zero-power reactor employed HPGe and stilbene measurements to analyze gamma spectra behind the reactor pressure vessel and within concrete biological shielding. While simulations behind the reactor pressure vessel aligned with measurements, notably, amarked overestimation of stilbene spectrum calculations occurred deep in concrete, suggesting potential inaccuracies in radiation predictions for power plant structures.

A study of optical properties and electron energy loss spectra of ZnS by linear response theory

The linear response theory has been applied to study the optical properties and electron energy loss spectra of ZnS. The ground state is built using the Full-Potential Linearized Augmented Plane Wave method. Thereafter, the electronic properties such as band structure and density of states are calculated. Calculations of electron energy loss spectra and optical properties are performed on the top of these ground state electronic properties. The calculations are performed using three exchange–correlation kernels namely, adiabatic local density approximation, long range contribution, and the bootstrap. The random phase approximation is also considered. An approach proposed by us to find the material dependent parameter α is used in long range contribution kernel to capture more accurate optical properties. Three values of α viz 0.78, 1.09, and 1.22 are considered. It is observed that the α = 0.78 gives very good results. This proposed scheme is found to work very well for ZnS also. The effect of local field and electron–hole interaction on the spectra is examined. For example after incorporating local field effect the high frequency dielectric constant ε∞ [i.e. ε1E→0eV ], reduces by 9.19, 12.26, 13.51 and 11.02% for random phase approximation, adiabatic local density approximation, long range contribution and bootstrap kernel respectively. In EELS plasmon peak positions are found using the three kernels and random phase approximation. A good accord with experimental results is noted after incorporating local field effects. It is observed that local field effect causes redshift of prominent peak (i.e. plasmon peak) in electron energy loss spectra by 0.61 eV.

Switchable Photovoltaic Effect and Robust Nonlinear Optical Response in a High-Temperature Molecular Ferroelectric [C8N2H22][PbI4

Hybrid organic-inorganic molecular ferroelectrics (HOIMFs) have garnered significant attention for their potential applications in nonvolatile memory and spintronic devices. However, few efforts have been devoted to the photoelectric properties of lead halide molecular ferroelectrics, despite the fact that robust ferroelectricity and flexibility are desirable for thin-film photoelectric devices. Herein, we present a novel lead halide molecular ferroelectric [C8N2H22][PbI4] (1) synthesized hydrothermally. A polar monoclinic structure of 1 was solved by single-crystal X-ray diffraction and second-harmonic generation (SHG) tests. A direct band gap of 2.36 eV was confirmed by UV-vis spectrum and theoretical calculation. Hysteresis measurements demonstrated inherent room-temperature (RT) ferroelectricity in 1 with a spontaneous polarization (Ps) of 3.2 μC/cm2. The 1-based photoelectric device shows a notable photovoltaic (PV) effect with Voc ∼ 0.27 V, Jsc ∼ 38 nA/cm2 under AM 1.5 G illumination, and a rapid response time of ∼1.5 ms. A considerable enhancement in PV performance has been achieved by adjusting the ferroelectric polarization, resulting in a maximum Voc ∼ 0.75 V, Jsc ∼ 2.28 μA/cm2. Notably, 1 exhibits a rather large SHG signal, which is approximately 2.61-fold higher than that of KH2PO4 (KDP) upon a 1064 nm laser radiation. This study offers a bright avenue for lead halide molecular ferroelectrics as promising optoelectronic devices and SHG materials.