Simulated Spectra Research Articles

Resilience of human gut microbiomes in autism spectrum disorder: measured using stiffness network analysis.

Autism spectrum disorder (ASD) affects an estimated 1%-2% of children worldwide, but its specific etiology remains unclear. In recent years, the gut microbiome's role in ASD pathogenesis has garnered increasing attention. However, the exact relationship between microbiota and ASD-such as which microbial species significantly impact disease onset and progression-remains unresolved, and effective methods to measure microbial interactions are still lacking. In this study, we introduce an innovative stiffness network analysis (SNA) method to quantify changes in microbial network structure and identify disease-specific microbial bacteria theoretically. The SNA method was applied to reanalyze eight ASD gut microbiome data sets, encompassing 898 ASD samples and 467 healthy control (HC) samples from 16S-rRNA sequencing data. Key findings include the following: (i) an "allies" biomarker subgroup consisting of Bacteroides plebeius, Sutterella, Lachnospira, and Prevotella copri was identified; (ii) a profile monitoring score of 0.72 for the biomarker subgroup, indicating significant relationship changes between HC and ASD states, and (iii) a P/N ratio of biomarker subgroup in ASD-associated gut bacteria that was three times higher than that of HC microbiomes. Additionally, we discuss the non-monotonic relationship alterations within microbial sub-communities in the ASD gut microbiome.IMPORTANCEIt is crucial to assess alterations in network structure in different biological states in order to promote health. The stiffness network allows for the exploration of species interactions and the measurement of resilience in complex microbial networks. The objective of this study was to develop a stiffness network analysis (SNA) method for evaluating the contribution of microbial bacteria in differentiating disease samples from healthy control samples by examining changes in network stiffness parameters. Furthermore, the SNA method was employed on both simulated and real autism spectrum disorder gut microbiome data sets to identify potential microbial biomarker subgroups, with a particular focus on the relationship alterations within microbial networks.

Modeling beam chromaticity for high-resolution CMB analyses

We investigate the impact of beam chromaticity, i.e., the frequency dependence of the beam window function, on cosmological and astrophysical parameter constraints from CMB power spectrum observations. We show that for future high-resolution CMB measurements it is necessary to include a color-corrected beam for each sky component with a distinct spectral energy distribution. We introduce a formalism able to easily implement the beam chromaticity in CMB power spectrum likelihood analyses and run a case study using a Simons Observatory Large Aperture Telescope-like experimental setup and within the public SO software stack. To quantify the impact, we assume that beam chromaticity is present in simulated spectra but omitted in the likelihood analysis. We find that, for passbands of fractional width Δν/ν∼0.2, neglecting this effect leads to significant biases, with astrophysical foreground parameters shifting by more than 2σ and cosmological parameters by significant fractions of the error. Published by the American Physical Society 2025

Ultra high energy cosmic rays versus models of high energy hadronic interactions

We evaluate the consistency of hadronic interaction models in the CORSIKA simulation package with publicly available fluorescence telescope data from the Pierre Auger Observatory. By comparing the first few central moments of the extensive air shower depth maximum distributions, as extracted from measured events, to those predicted by the best-fit inferred compositions, we derive a statistical measure of the consistency of a given hadronic model with data. To mitigate possible systematic biases, we include all primaries up to iron, compensate for the differences between the measured and simulated energy spectra of cosmic rays and account for other known systematic effects. Additionally, we study the effects of including higher central moments in the fit and project our results to larger statistics.

Predicting the detectability of sulphur-bearing molecules in the solid phase with simulated spectra of JWST instruments

To date, gas phase observations of sulphur in dense interstellar environments have only constrained the molecular carriers of ∼ 1 % of its predicted cosmic abundance. An additional ∼ 5 % is known to be locked up in molecular solids in dense clouds, leaving the main reservoir of depleted sulphur in the solid phase yet to be identified. Overall, OCS is the only S-bearing molecule unambiguously detected in interstellar ices thus far with infrared telescopes, although an absorption feature of SO_2 has been plausibly identified at 7.5 μm. The spectral resolution and sensitivity of the James Webb Space Telescope (JWST) could make a substantial difference in detecting part of this missing sulphur. The wavelength coverage of the JWST includes vibrational absorption features of the S-carriers H_2S, OCS, SO_2, CS_2, SO, CS, and S_8 are found. The aim of this study is to determine whether these molecules may be viable candidates for detection. We carried out new laboratory measurements of the IR absorption spectra of CS_2 and S_8 to update the IR band strength of the most intense CS_2 absorption feature at 6.8 μm, as well as to determine that of S_8 at 20.3 μm for the first time. These data, along with values previously reported in the literature for H_2S, OCS, and SO_2, allow us to evaluate which S-bearing species could be potentially detected with JWST in interstellar ices. Taking the literature abundances of the major ice species determined by previous IR observations towards starless cores, low-mass young stellar objects (LYSOs) and massive young stellar objects (MYSOs), we generated simulated IR spectra using the characteristics of the instruments on the JWST. Thus, we have been able to establish a case study for three stages of the star formation process. These spectra were simulated using a tool that produces synthetic ice spectra, with the aim of studying the feasibility of detecting S-bearing species with the JWST by artificially adding S-bearing molecules to the simulated spectra. We conclude that the detection of S-bearing molecules remains challenging due to a variety of parameters; principally, the overlap of absorption features with those of other species and the mixing of molecular species in the ice impacting the profile and central position of the targeted bands. Despite these obstacles, the detection of H_2S in dense clouds -- and potentially SO_2 in LYSOs and MYSOs -- should be possible in regions with favourable physical and chemical conditions, but not necessarily in the same region. In contrast, the large allotrope S_8 would remain undetected even in the unrealistic case that all the available sulphur atoms were involved in its formation. Although the sensitivity of JWST is insufficient to determine the sulphur budget in the solid state, the detection of (or setting of significant upper limits on the abundance of ) an additional icy sulphur compound (H_2S, SO_2) would enable us to validate a state-of-the-art approach in our knowledge of sulphur chemistry, offering a unique opportunity to make comparisons against future developments.

Deep Learning for Typhoon Wave Height and Spectra Simulation

Deep Learning for Typhoon Wave Height and Spectra Simulation

Time-resolved vibronic spectra with nuclear-electronic orbital time-dependent configuration interaction.

Time-resolved spectroscopy is an important tool for probing photochemically induced nonequilibrium dynamics and energy transfer. Herein, a method is developed for the abinitio simulation of vibronic spectra and dynamical processes. This framework utilizes the recently developed nuclear-electronic orbital time-dependent configuration interaction (NEO-TDCI) approach, which treats all electrons and specified nuclei quantum mechanically on the same footing. A strategy is presented for calculating time-resolved vibrational and electronic absorption spectra from any initial condition. Although this strategy is general for any TDCI implementation, utilizing the NEO framework allows for the explicit inclusion of quantized nuclei, as illustrated through the calculation of vibrationally hot spectra. Time-resolved spectra produced by either vibrational or electronic Rabi oscillations capture ground-state absorption, stimulated emission, and excited-state absorption between vibronic states. This methodology provides the foundation for fully abinitio simulations of multidimensional spectroscopic experiments.

Simulation of terahertz spectrum of historical paintings for pigment identification

Abstract Cultural heritage is an important socio-economic resource, something that is the evidence of the historical ages. Recognizing and analysing the materials used in historical works are very complicated and difficult in the sense that there should be no change or damage in the structure. In this paper, we present a theoretical study to simulate experimental terahertz (THz) transmission spectra of historical paintings for pigment identification. For this purpose, we determine the dielectric function of the historical pigments using Drude–Lorentz model where by fitting the simulated results to the experimental data, the THz transmission spectra of the pigments are predicted. The results show a very good agreement for historical pigments like Cobalt blue, Aureolin, Cinnabar and Verdigris.

Thickness dependent sensitivity of GAGG:Ce scintillation detectors for thermal neutrons: GEANT4 simulations and experimental measurements

AbstractIn the present work, we report extensive GEANT4 simulations in order to study the dependence of sensitivity of Gd3Ga3Al2O12:Ce (GAGG:Ce) scintillation crystal based detector on thickness of the crystal. All the simulations are made considering a thermalised Am-Be neutron source. The simulations are validated, qualitatively and quantitatively, by comparing the simulated energy spectra and sensitivity values with those obtained from experimental measurements carried out using two different thicknesses of the crystal from our own experiment (0.5 mm and 3 mm) and validated with three other thicknesses (0.01 mm, 0.1 mm and 1 mm) from literature (Taggart et al. in IEEE Trans Nucl Sci 67:603–608, 2020). In this study, we define sensitivity of GAGG:Ce as the ratio of area under 77 keV sum peak to 45 keV peak. The present studies clearly confirm that, while it requires about 0.1 mm thickness for the GAGG:Ce crystal to fully absorb thermal neutrons, it requires about 3 mm to fully absorb the thermal neutron induced events. Further, we propose an equation, that can be used to estimate the thickness of the GAGG:Ce crystal directly from the observed sensitivity of the GAGG:Ce crystal. This equation could be very useful for the neutron imaging community for medical and space applications, as well as for manufactures of cameras meant for nuclear security purposes.

Characterization of a single emitter passively fed electrospray ion source: part II-luminescence spectral analysis

Abstract Luminescence spectroscopy was used to examine the dynamics of propellant dissociation near the emitter tip of a single-emitter porous electrospray thruster loaded with the ionic liquid EMI-BF4. Luminescence spectra from CH, C2, CN, NH, BH, Hα, and Hβ were observed and confirmed by comparison with simulated spectra. Analysis of the CH (A 2Δ, v’ = 0) spectra yielded a rotational temperature 3082±30 K while the C2 (d 3Πg – a 3Πu) Swan system yielded rotational temperatures 6252±92 K and 5914±75 K for Δv = 0 and Δv = +1, respectively. Examination of the integrated spectral signals from acquired CH (A 2Δ), BH (A 1Π), and Hα spectra showed a strong correlation with measured extractor current in both positive and negative polarity mode. The evidence suggests the formation of these electronically excited species is due to dissociative excitation induced by high-energy collisions between emitted ions and propellant accumulated on the extractor orifice. A weak broadband signal was also observed and is likely due to dissociative excitation of the anion, BF4 -, leading to the formation of electronically excited BF2. Analysis of the neutral gas within the test chamber with a mass spectrometer confirmed the presence of BF2, providing strong evidence the observed broadband signal is the result of BF2.

Platinum hydride formation during cathodic corrosion in aqueous solutions.

Cathodic corrosion is an electrochemical phenomenon that etches metals at moderately negative potentials. Although cathodic corrosion probably occurs by forming a metal-containing anion, such intermediate species have not yet been observed. Here, aiming to resolve this long-standing debate, our work provides such evidence through X-ray absorption spectroscopy. High-energy-resolution X-ray absorption near-edge structure experiments are used to characterize platinum nanoparticles during cathodic corrosion in 10 mol l-1 NaOH. These experiments detect minute chemical changes in the Pt during corrosion that match first-principles simulations of X-ray absorption spectra of surface platinum multilayer hydrides. Thus, this work supports the existence of hydride-like platinum during cathodic corrosion. Notably, these results provide a direct observation of these species under conditions where they are highly unstable and where prominent hydrogen bubble formation interferes with most spectroscopy methods. Therefore, this work identifies the elusive intermediate that underlies cathodic corrosion.

Deciphering the abnormal IR spectral density of phthalic acid dimer crystals: Unveiling the role of the dynamical effects of the Davydov coupling and the mechanisms of relaxation.

To consistently determine the anomalous characteristics of phthalic acid crystal (PAC) derivatives, we performed quantum dynamics simulations of the infrared spectral density of the h6-PAC and d6-PAC isotopomers that show up in the H/D isotopic frequency domain at two different temperatures viz. 77 and 298 K. A theoretical framework explaining the dynamical cooperative interactions within the hydrogen bonds (HBs) in the PAC crystals across a simulation of IR spectral density of the stretching band was developed. The model presupposes HBs from the nearby (COOH)2 cycles to have exceptionally strong dynamical cooperative contacts. The approach precisely hinges upon on a model that consider the dimer as centrosymmetric in which the low-frequency intermonomer mode (that is, O⋯O) stretches anharmonically and committing the O-H vibrational mode, associated with the high-frequency mode, to stretch harmonically. The approach considers also the following effects: Davydov coupling arising from the interference between the two HBs in the dimer; strong anharmonic coupling between the two stretching modes within the same HB; direct relaxation mechanism of the high stretches in the HB; and indirect relaxation mechanism that is devoted to the high stretches via the slow stretches. Using this approach, the principal characteristics of the O-H(D) experimental bands of the isotopomers studied herein with their peculiarities are simulated by selecting physically sound parameters that uniquely identify the onset of the specific features of the IR spectral densities. The impacts of the important parameters, characterizing the different leading mechanisms within this approach on the spectra, are revealed. The contrast of the emerging simulated spectra with the experimental ones reveals decent agreement for the studied isotopomers. By congregating the different mechanisms employed herein within the pioneering context of the linear response theory of Kubo, the obtained results strongly demonstrate and identify the main effects responsible for the generation of the experimental O-H and O-D bands. Through an examination of the effect of each mechanism involved within the h 6-PAC and d4-PAC isotopomers, it is possible to relate the emergence of IR spectral density to an interplay between the Davydov coupling and the relaxation dynamics.

Dissecting the Molecular Structure of the Air/Ice Interface from Quantum Simulations of the Sum-Frequency Generation Spectrum.

Ice interfaces are pivotal in mediating key chemical and physical processes such as heterogeneous chemical reactions in the environment, ice nucleation, and cloud microphysics. At the ice surface, water molecules form a quasi-liquid layer (QLL) with properties distinct from those of the bulk. Despite numerous experimental and theoretical studies, a molecular-level understanding of the QLL has remained elusive. In this work, we use state-of-the-art quantum dynamics simulations with a realistic data-driven many-body potential to dissect the vibrational sum-frequency generation (vSFG) spectrum of the air/ice interface in terms of contributions arising from individual molecular layers, orientations, and hydrogen-bonding topologies that determine the QLL properties. The agreement between experimental and simulated spectra provides a realistic molecular picture of the evolution of the QLL as a function of the temperature without the need for empirical adjustments. The emergence of specific features in the experimental vSFG spectrum suggests that surface restructuring may occur at lower temperatures. This work not only underscores the critical role of many-body interactions and nuclear quantum effects in understanding ice surfaces but also provides a definitive molecular-level picture of the QLL, which plays a central role in multiphase and heterogeneous processes of relevance to a range of fields, including atmospheric chemistry, cryopreservation, and materials science.

Line List for the A2Π−X2Σ+ and the B2Σ+−X2Σ+ Band Systems of CaF

Abstract The spectral analysis of molecule-rich asymptotic giant branch (AGB) stars is challenging. Although other calcium and fluorine bearing molecules are observed in the microwave and in the visible spectrum of AGB stars, CaF has never been detected, despite favorable chemical equilibrium predictions. Yet, measuring the CaF abundance could give more insight into the fluorine budget of AGB stars and allow better simulation of stellar spectra. In this work, we present an analysis of the visible spectrum of CaF obtained with a Fourier transform spectrometer. CaF A 2Π−X 2Σ+ and B 2Σ+−X 2Σ+ band systems were excited with a hollow cathode discharge. Using previous fluorescence spectroscopy measurements, highly accurate ground state constants, and reasonable extrapolation schemes, the strongest features of CaF in the visible spectrum can be accurately modeled for both band systems. Spectroscopic constants are determined for A 2 Π with v ≤ 16 and for B 2Σ+ with v ≤ 20. Ab initio transition dipole moment curves of both transitions were calculated and scaled, and we provide a line list with Einstein A coefficients and oscillator strengths. This line list can be used to simulate spectra of CaF at temperatures and pressures relevant to astrophysical environments.

Towards sensitive identification of fluorinated graphdiyne configurations by computational X-ray spectroscopy.

Fluorinated graphdiyne (F-GDY) materials exhibit exceptional performance in various applications, such as luminescent devices, electron transport, and energy conversion. Although F-GDY has been successfully synthesized, there is a lack of comprehensive identification of fluorinated configurations, either by theory or experiment. In this work, we investigated seven representative F-GDY configurations with low dopant concentrations and simulated their carbon and fluorine 1s X-ray photoelectron spectroscopy (XPS) and carbon 1s near-edge X-ray absorption fine-structure (NEXAFS) spectra. The goal was to establish the structure-spectroscopy relation for these materials. The simulated XPS spectra closely match the experimental data, providing sensitive identifications of certain fluorinated structures, although challenges still persist in distinguishing a few similar configurations. In contrast, the NEXAFS spectra, generated by three non-equivalent carbon atoms at the K-edges, offer more detailed information and are more sensitive for identifying all different F-GDY structures. Our theoretical study provides valuable insights for future experimental identification of F-GDY structures. These findings underscore the utility of computational X-ray spectroscopy in advancing the understanding and development of novel carbon-based materials.

Improved Description of Environment and Vibronic Effects with Electrostatically Embedded ML Potentials.

Incorporation of environment and vibronic effects in simulations of optical spectra and excited state dynamics is commonly done by combining molecular dynamics with excited state calculations, which allows to estimate the spectral density describing the frequency-dependent system-bath coupling strength. The need for efficient sampling, however, usually leads to the adoption of classical force fields despite well-known inaccuracies due to the mismatch with the excited state method. Here, we present a multiscale strategy that overcomes this limitation by combining EMLE simulations based on electrostatically embedded ML potentials with the QM/MMPol polarizable embedding model to compute the excited states and spectral density of 3-methyl-indole, the chromophoric moiety of tryptophan that mediates a variety of important biological functions, in the gas phase, in water solution, and in the human serum albumin protein. Our protocol provides highly accurate results that faithfully reproduce their ab initio QM/MM counterparts, thus paving the way for accurate investigations on the interrelation between the time scales of biological motion and the photophysics of tryptophan and other biosystems.

Singlet fission in carotenoid dimers - the role of the exchange and dipolar interactions.

A theory of singlet fission in carotenoid dimers is presented which aims to explain the mechanism behind the creation of two uncorrelated triplets. Following the excitation of a carotenoid chain "bright" n1B+u state, there is ultrafast internal conversion to the intrachain "dark" 11B-u triplet-pair state. This strongly exchange-coupled state evolves into a pair of triplets on separate chains and spin-decoheres to form a pair of single, unentangled triplets, corresponding to complete singlet fission. The simulated EPR spectrum for parallel lycopene monomers in a dimer (i.e., H-aggregate) shows a distinct spectral signal due to the residual exchange coupling between the triplet-pairs on seperate carotenoid chains.

Phytochemical and Antioxidant Analysis of Bioactive Compound Extract from Nelumbo nucifera against Cancer Proteins: In Silico Spectroscopic Approach.

Nelumbo nucifera, an aquatic crop cultivated throughout Asian countries, belongs to the Nelumbonaceae family and has been widely used in traditional medicines with key pharmacological activities such as anti-viral, antipyretic, antioxidant, anti-steroid, anti-inflammatory, anti-arrhythmia, anti-obesity, and anti-aging properties. The present study aims to explore and assess the phytochemical composition, GC-MS profiling, antioxidant efficacy, and the major phytoconstituent phytol subjected to theoretical spectroscopic characterization using the DFT method. The phytochemical profiling of N. nucifera reveals the presence of alkaloids, carbohydrates, saponin, phenol, and flavonoids. The antioxidant efficacy of N. nucifera extract against DPPH and ABTS radicals increased in a concentration-dependent manner, with an IC50 value of 222.84µg and 52.67µg, respectively. The simulated structural parameters of phytol exhibited strong concordance with experimental values. The simulated wavenumbers identified characteristic peaks corresponding to hydroxyl (OH), methylene (CH2), and methyl (CH3) groups. The simulated electronic spectrum of phytol exhibits a prominent absorption peak at 174nm, predominantly attributed to the transitions H-1 → L (58%) and H → L (36%). NBO analysis reveals significant stabilization energy (7.09kJ/mol) due to the donation of electrons from the C20-H58 bonding orbital to the anti-bonding orbital of C18-C19 via a σ → σ* transition. In Mulliken charge distribution, compared to other hydrogen, hydrogen H61 in the hydroxyl (O-H) group exhibits a higher positive potential due to the influence of the oxygen atom. In addition, molecular docking was performed against breast cancer SMAD proteins to confirm its antagonist property, with binding energies of - 3.64kcal/mol (6OM2), - 5.49kcal/mol (1U7F), - 5.05kcal/mol (1U7V), and - 3.73kcal/mol (6FX4).

Toward a Machine Learning Approach to Interpreting X-ray Spectra of Trace Impurities by Converting XANES to EXAFS.

The fact that the photoabsorption spectrum of a material contains information about the atomic structure, commonly understood in terms of multiple scattering theory, is the basis of the popular extended X-ray absorption spectroscopy (EXAFS) technique. How much of the same structural information is present in other complementary spectroscopic signals is not obvious. Here we use a machine learning approach to demonstrate that within theoretical models that accurately predict the EXAFS signal, the extended near-edge region does indeed contain the EXAFS-accessible structural information. We do this by exhibiting deep operator neural networks (DeepONets) that have learned the relationship between the extended and near edge portions of the X-ray absorption spectrum to predict the former from the latter. We find that we can accurately predict the EXAFS spectrum between 6 and 14 Å-1 from the first 6 Å-1 (≈100 eV) of the absorption spectrum of Cu2+ substitutional defects in the Fe3+ mineral hematite (α-Fe2O3). This surprising finding implies that theoretical analyses of X-ray absorption spectra could be implemented that extract the same conclusions as high-quality EXAFS studies from spectra collected over a much smaller range of photon energies. This relaxes a host of experimental limitations related to the X-ray source and measurement sample, including collection time, minimum dopant concentration, source brilliance, and energy range. We describe the theoretical data sets and DeepONet construction and show that the resulting DeepONets produce EXAFS that recovers linear combination fits to experimental data with accuracy approaching the original ab initio calculations. We discuss the implications of our findings for minor constituent characterization and for understanding the information content of spectroscopic data more broadly, including how this approach might be applied to measured experimental spectra. To encourage similar efforts, the simulated X-ray spectra, machine learning, and fitting code are publicly available.

CO Cryo-sorption as a Surface-sensitive Spectroscopic Probe of the Active Site Density of Single-atom Catalysts.

Quantifying the number of active sites is a crucial aspect in the performance evaluation of single metal-atom electrocatalysts. A possible realization is using adsorbing gas molecules that selectively bind to the single-atom transition metal and then probing their surface density using spectroscopic tools. Herein, using in situ X-ray photoelectron (XPS) and near edge X-ray absorption fine structure (NEXAFS) spectroscopy, we detect adsorbed CO gas molecules on a FeNC oxygen reduction single atom catalyst. Correlating XPS and NEXAFS, we develop a simple surface- and chemically-sensitive protocol to accurately and quickly quantify the active site density. Density functional theory-based X-ray spectra simulations reaffirm the assignment of the spectroscopic fingerprints of the CO molecules adsorbed at Fe-N4-C sites, and provide additional unexpected structural insights about the active site needed to explain the low-temperature CO adsorption. Our work represents an important step towards an accurate quantitative catalytic performance evaluation, and thus towards developing reliable material design principles and catalysts.

Partial Substitution of Copper with Silver in Cu2ZnSnS4: An Efficient Strategy to Boost the Performance of Self-Powered Broadband Photodetectors in Superstrate Configuration.

Self-powered broadband photodetectors (SPBPDs) hold great potential for next-generation optoelectronic applications, but their performance is often limited by interface defects that impair charge transport and increase recombination losses. In this work, we report the enhancement of the photodetection efficiency of SPBPDs by partially substituting copper (Cu) with silver (Ag) in kesterite Cu2ZnSnS4 (ACZTS) thin films. Varying Ag concentrations (0%, 2%, 4%, 6%) are incorporated into the CZTS layer, forming a TiO2/ACZTS heterojunction in superstrate configuration fabricated via a low-cost sol-gel spin-coating technique with low-temperature open air annealing avoiding conventional postdeposition sulfurization or selenization. Photodetection performance varied significantly with Ag content in CZTS layer, where optimal performance is observed for 4% Ag doping. Under the simulated solar spectrum (100 mW/cm2), the TiO2/4% ACZTS device demonstrates superior performance with an ON/OFF ratio of 6.0 × 102, a photoresponsivity of 0.42 mA/W, and a detectivity of about 2.5 × 109 Jones. In contrast, under 405 nm incident radiation, the device performance improves significantly, achieving an ON/OFF ratio of approximately 4.6 × 103, a photoresponsivity of around 63.9 mA/W, and a detectivity of about 4.8 × 1011 Jones which are the highest reported values observed for CZTS-based single-junction superstrate SPBPDs without a crystalline silicon wafer. Ag doping effectively reduces interface defects and enhances carrier dynamics, as evidenced by capacitance-voltage (C-V) and drive-level capacitance profiling (DLCP) measurements of the fabricated heterojunction. This approach offers a novel strategy for enhancing SPBPD performance through partial cation substitution, paving the way for advanced photodetectors in diverse optoelectronic applications.