Wide Gap Research Articles

Preparation, characterization and biological activity of Co-doped ZnO nanostructured thin film: A comprehensive study on its photo-physical properties and antimicrobial efficacy against food-borne pathogen

The Co@ZnO thin film deposited on glass substrate with dopant contents of cobalt ranging from 0 to 10 % were fabricated using spray pyrolysis coating method. The prepared nanocomposite thin film was characterized by scanning electron microscopy, X-ray diffraction, UV–vis and Raman spectroscopy. Some surfaces structural probing of the deposited samples confirmed nanolamination of hexagonal wurtzite phase of ZnO with no other impurity phases and high adherence on the soda lime glass substrate. Average grain sizes (56–43 nm) and lattice strain of the films were found to be tailored with the variation of Co-dopant content, signifying phonon confinement or defect/disorder caused by the Co-dopant impurity on the ZnO host particle owing to the impurity levels and oxygen vacancy states. The film demonstrated high optical transmittance with enhanced photoabsorbtion and narrow optical band gap (3.24–2.64 eV) with increasing Co-dopant content. In evaluating its antibacterial efficacy, the Co@ZnO thin film was tested at different dopant concentration against Bacillus cereus (foodborne pathogen). The result revealed that the films exhibits excellent inhibitory effect on the pathogen, with highest activity obtained at 10 % Co@ZnO. Furthermore, a more improved inhibitory activity was recorded when at 10 % Co@ZnO dopant was exposed to UV irradiation.

Synergistic advancements in battery-grade energy storage: Nb2C/MoTe2(PANI) hybrid electrode material as a enhanced electrocatalyst for hydrogen reduction reaction

The inherent stratified arrangement, narrow energy band gap, and similar electrical conductivity of two-dimensional (2D) molybdenum ditelluride (MoTe2) have attracted considerable interest for their use in supercapacitors. Integrating Niobium Carbide (Nb2C) into the MXene framework significantly improves self-aggregation and electrochemical activity. The current work, Nb2C/MoTe2 was synthesized via a cost-effective and simple hydrothermal technique. However, the Nb2C/MoTe2 nanocomposite shows pronounced self-stacking problems during electrode fabrication, which can significantly restrict the capacity for storing charge. PANI was incorporated as a dopant to address these challenges and enhance electrochemical activity, such as Nb2C/MoTe2(PANI). The performance of supercapacitors was assessed by electrochemical measurement in an aqueous electrolytic solution with a concentration of 2 M potassium hydroxide (KOH). Based on the GCD profile, the Nb2C/MoTe2(PANI) material demonstrates a notable specific capacity (Qs) of 270 C/g, energy density of 72.2 Wh/kg, and power density of 935 W/kg at a current density of 2 A g-1. In contrast, the composite material demonstrates a specific capacity of 185 C/g, as proven by CV conducted at 5 mV/s. In addition, the nanohybrid has a high level of capacitance retention of 87.6 % after undergoing 8500 consecutive cycles. The exceptional efficiency of supercapacitor applications can be ascribed to the enhanced mechanical flexibility, active cooperation, and synergistic impacts of Nb2C/MoTe2 and PANI. The Nb2C/MoTe2(PANI) nanocomposite possesses significant potential for eco-friendly energy generation and allows for a simple single-step fabrication procedure. Consequently, it can serve as an electrode for highly efficient supercapacitors.

Solvothermal synthesis, photoelectricity and photocatalysis of biselenide-containing selenidostannate hybrid with one-dimensional structure

A biselenide-containing selenidostannate hybrid with narrow band gap, [Ni(terpy)2]2[Sn3Se7][Sn3Se6(Se2)]·4H2O (1) (terpy = 2,2′:6′,2′’-terpyridine), was prepared using a Ni(II)-terpy complex cation as the template under solvothermal conditions. In 1, two SnSe5 PBUs and one SnSe4 PBU are joined through edge-sharing to form a Sn3Se9 SBU. The Sn3Se9 SBUs are connected into a 1-D [Sn3Se7]n2n− chain by sharing two Se atoms, while the Sn3Se7(Se2)2 SBUs are interlinked via the same conncetion mode to form a [Sn3Se6(Se2)]n2n− polyselenide chains containing biselenide ligands. Compound 1 exhibited sensitive photocurrent responses under Xe light irradiation, and had a steady current density of 6.88 μA·cm−2 under visible light irradiation at power of 150 W. Compound was photocatalytically active in the degradation of the organic dye crystal violet (CV) in aqueous solution at room temperature, and the degradation ratio of CV reached 93.8 % after 60 min of light irradiation. Radical quenching experiments showed that all the ∙O2− and ·OH radicals, and the photogenerated positive holes h+ were involved in the photodegradation of CV.

Proximal High-Index Metamaterials based on a Superlattice of Gold Nanohexagons Targeting the Near-Infrared Band.

Plasmonic nanoparticles can be assembled into a superlattice, to form optical metamaterials, particularly targeting precise control of optical properties such as refractive index (RI). The superlattices exhibit enhanced near-field, given the sufficiently narrow gap between nanoparticles supporting multiple plasmonic resonance modes only realized in proximal environments. Herein, the planar superlattice of plasmonic Au nanohexagons (AuNHs) with precisely controlled geometries such as size, shape, and edge-gaps is reported. The proximal AuNHs superlattice realized over a large area with selective edge-to-edge assembly exhibited the highest-ever-recorded RI values in the near-infrared (NIR) band, surpassing the upper limit of the RI of the natural intrinsic materials (up to 10.04 at λ = 1.5µm). The exceptionally enhanced RI is derived from intensified in-plane surface plasmon coupling across the superlattices. Precise control of the edge-gap of neighboring AuNHs systematically tuned the RI as confirmed by numerical analysis based on the plasmonic percolation model. Furthermore, a 1D photonic crystal, composed of alternating layers of AuNHs superlattices and low-index polymers, is constructed to enhance the selectivity of the reflectivity operating in the NIR band. It is expected that the proximal AuNHs superlattices can be used as new optical metamaterials that can be extended to the NIR range.

Tuning optoelectronic properties of indandione-based D-A materials by malononitrile group acceptors: A DFT and TD-DFT approach.

Indandione-based materials are promising candidates for organic electronics, offering high electron mobility and tunable optoelectronic properties. In this study, we explore the optoelectronic and photovoltaic properties of indandione-based donor-acceptor (D-A) materials, specifically (R1) and (R2), by introducing malononitrile group acceptors into their molecular structure. These strong electron-withdrawing acceptors are designed to enhance charge transfer and overall material performance. The designed molecules (DM1-DM4) exhibit a low optical band gap of approximately 1.77eV, significantly lower than the reference materials (R1 and R2) at around 2.24eV in a solvent environment. Among the designed molecules, DM4 stands out with superior photovoltaic parameters, including a narrow optical band gap (1.77eV), higher electron affinity (3.49eV), an extended excited state lifetime (10.0ns) owing to its low electron and hole reorganization energies (λe ~ 0.13eV and λh ~ 0.24eV), and improved short-circuit current density (Jsc) of ~ 15.73mA/cm2. Notably, DM4 achieves a power conversion efficiency (PCE) of ~ 18.5%, making it an excellent candidate for device applications. A comprehensive computational investigation was carried out on indandione-based D-A materials with malononitrile group acceptors (DM1-DM4) using density functional theory (DFT) and time-dependent DFT (TD-DFT) methods, as implemented in Gaussian 16 software. We examined the electronic and optical properties of the proposed molecules through frontier molecular orbital (FMO) analysis, UV-Vis absorption spectra, density of states (DOS), exciton binding energy (Eb), and transition density matrix (TDM) analysis, utilizing GaussView 6.0 and Multiwfn 3.8 software. The photovoltaic parameters and power conversion efficiency (PCE) were evaluated using the Scharber and Alharbi models.

Photocatalytic water splitting over K3Li2Ta5O15 with a C-site-filled tungsten bronze structure and influence of metal cations at C-site on photocatalytic properties

Abstract K3Li2Ta5O15 is found as a novel photocatalyst for overall water splitting under UV light irradiation. K3Li2Ta5O15 possesses a characteristic crystal structure with Li+ ions-filled C-sites in (A1)4(A2)2C4M10O30 as the general formula of a tungsten bronze type metal oxide. Most of the reported photocatalysts with a tungsten bronze structure possess empty C-sites. K6Ta10.8O30 also possesses a C-site-filled tungsten bronze structure where C-sites are partially filled by Ta5+ ions. In diffuse reflectance spectra, K6Ta10.8O30 has an absorption edge at longer wavelength than K3Li2Ta5O15. This narrower band gap of K6Ta10.8O30 than K3Li2Ta5O15 is considered to be due to the presence of Ta5+ ions at C-sites in K6Ta10.8O30. Ta5+ ions located at 9-fold coordination C-sites with totally different surrounding environment from the 6-fold coordination M-sites will form the conduction band minimum at lower potential than those located at 6-fold coordination M-sites. The optimized K3Li2Ta5O15 shows almost the same water splitting activity with the optimized K6Ta10.8O30. Thus, it is found that the conduction band formed by Ta5+ ions at C-sites is also effective for photocatalytic reaction, being similar to that formed by Ta5+ ions at M-sites.

Computational study of new small molecules D-A based on triphenylamines for bulk heterojunction solar cells (BHJ)

In this computational study, four donor–acceptor (D–A) small molecules were constructed using indacenodithiophene triphenylamine (IDTTPA) as the donor, with modifications made to the acceptor units intended for use in organic bulk heterojunction (BHJ) solar cells. Their electrical and optical properties were determined through density functional theory (DFT) and time-dependent DFT (TD-DFT) techniques. To ascertain the impact of acceptor group modifications on intramolecular electron delocalization and light absorption capabilities, several key variables were examined. Based on the results, it was determined that molecule SM4 demonstrated the best performance among the designed compounds. It exhibited a maximum wavelength of 594 nm, a narrow energy gap of 1.91 eV, a low-lying HOMO energy level of −4.512 eV in its absorption spectra, and a theoretical power conversion efficiency (PCE) of 8 %. This research provides valuable insights for the development of efficient D-A compounds for use in organic solar cells.

Theory-Guided Design of Unconventional Phase Metal Heteronanostructures for Higher-Rate Stable Li-CO2 and Li-Air Batteries.

Lithium-carbon dioxide (Li-CO2) and Li-air batteries hold great potential in achieving carbon neutral given their ultrahigh theoretical energy density and eco-friendly features. However, these Li-gas batteries still suffer from low discharging-charging rate and poor cycling life due to sluggish decomposition kinetics of discharge products especially Li2CO3. Here we report the theory-guided design and preparation of unconventional phase metal heteronanostructures as cathode catalysts for high-performance Li-CO2/air batteries. The assembled Li-CO2 cells with unconventional phase 4H/face-centered cubic (fcc) ruthenium-nickel heteronanostructures deliver a narrow discharge-charge gap of 0.65 V, excellent rate capability and long-term cycling stability over 200 cycles at 250 mA g-1. The constructed Li-air batteries can steadily run for above 150 cycles in ambient air. Electrochemical mechanism studies reveal that 4H/fcc Ru-Ni with high-electroactivity facets can boost redox reaction kinetics and tune discharge reactions towards Li2C2O4 path, alleviating electrolyte/catalyst failures induced by the aggressive singlet oxygen from solo decomposition of Li2CO3.

Impurity-healing interface engineering for efficient perovskite submodules.

One issue that always strands the scaling-up development of perovskite photovoltaics is the significant efficiency drop when enlarging the device area, which is caused by the inhomogeneous distribution of defected sites1-3. In the narrow band gap formamidinium lead iodide (FAPbI3), the native impurities of PbI2 and δ-FAPbI3 non-perovskite could induce unfavored non-radiative recombination, as well as inferior charge transport and extraction 4,5.Here, we develop an impurity-healing interface engineering strategy to well address the issue both in small-area solar cell and large-scale submodule. With the introduction of a functional cation, 2-(1-cyclohexenyl)ethyl ammonium, two-dimensional (2D) perovskite with high mobility is rationally constructed on FAPbI3 to horizontally cover the film surface and vertically penetrate to the grain boundaries of 3D perovskites. Such unique configuration not only comprehensively transforms the PbI2 and δ-FAPbI3 impurities into stable 2D perovskite and realize a uniform defect passivation, but also provides interconnecting channels for efficient carrier transport. As a result, the FAPbI3-based small-area (0.085 cm2) solar cells achieve a champion efficiency over 25.86% with a notably high fill factor (FF) of 86.16%. More encouragingly, the fabricated submodules with the aperture area of 715.1 cm2 obtain a certified record efficiency of 22.46% with a good FF of 81.21%, showcasing the feasibility and effectualness of the impurity-healing interface engineering for scaling-up promotion with well-preserved photovoltaic performance.

Decay of a hydrogen-air flame front to cup-like cells in a narrow horizontal gap

Infrared visualization was employed to observe the decay of a hydrogen-air flame front propagating in a narrow gap similar to a Hele-Shaw cell. Based on the images, the flame front speeds and sizes for mixtures with hydrogen concentrations of 7 % and 10 % by volume in gaps with widths of 3–5 mm were calculated. The shapes of the individual cells formed were determined, the mechanism of flame front decay due to the critical influence of diffusive-thermal instability was described, and a criterion for flame front decay was proposed. The obtained results may be used in the design of fuel cells and MEMS hydrogen devices to ensure the safety of their operation.

Aggregation‐Enhanced Photodynamic Activity of Organometallic Ru(II)–Arene Complexes

ABSTRACTOrganometallic Ru(II)–arene complexes have emerged as potential chemotherapeutic agents for improved cancer treatment. However, the application of Ru(II)–arene complexes as photosensitizers has been rarely explored. In consideration of their excellent biological performance, herein, three Ru(II)–arene complexes 1–3 bearing 2,3,8,9,14,15‐hexamethyl‐5,6,11,12,17,18‐hexaazatrinapthalene (HATN‐Me6) as acceptor ligand have been designed and investigated as potential photosensitizers. Distinctively, complexes 1–3 produced negligible singlet oxygen (1O2) generation in DMF. The mechanism investigations indicated that the large change in equilibrium displacement between the excited and ground states rather than narrow energy gap results in the increased vibrational wave function overlap and non‐radiative decay rate. Remarkably, complexes 1–3 induced greatly enhanced 1O2 generation efficiency in an aggregated state due to the suppression of the non‐radiative decay process, implying that the electronic structures of excited states play an essential role in the photochemical properties and functions of the organometallic Ru(II)–arene complexes. The biological evaluation showed that complexes 1–3 exhibited potent photocytotoxicity against cancer cells, highlighting that organometallic Ru(II)–arene scaffolds are potential platforms for the fabrication of efficient photosensitizers.

Interplay between endothelial glycocalyx layer and red blood cell in microvascular blood flow: A numerical study.

The endothelial glycocalyx layer (EGL) plays a crucial role in regulating blood flow in microvessels. Experimental evidence suggests that there is greater blood flow resistance in vivo compared to in vitro, partially due to the presence of the EGL. However, the complex relationship between EGL deformation and blood cell behavior in shear flow and its quantification remains incompletely understood. To address this gap, we employ a particle-based numerical simulation technique to examine the interaction of the EGL with flowing red blood cells (RBCs) in microtubes. We examine changes in EGL deformation in response to variations in shear rate, EGL graft density, and contour height. Our results indicate that the alterations in EGL height are influenced by the mechanical properties of the EGL, flow conditions, and the RBC-EGL interaction. The flowing RBC compresses the EGL, causing a notable reduction in EGL height near the RBC flow. Additionally, we find that the presence of the EGL in the microtube results in increased RBC deformation and a wider gap between the RBC and tube wall due to spatial occupancy. The significant impact of the EGL on RBC flow is particularly evident in microtubes with diameters ranging from 7 to 10µm, a range consistent with notable differences in vascular flow resistance observed between in vivo and in vitro experiments. The simulation results shed insight on the dynamic interplay between RBC and the EGL in microvascular blood flow.

Zero‐Bias Anti‐Ohmic Behaviour in Diradicaloid Molecular Wires

AbstractOpen‐shell materials bearing multiple spin centres provide a key route to efficient charge transport in single‐molecule electronic devices. They have narrow energy gaps, and their molecular orbitals align closely to the Fermi level of the metallic electrodes, thus allowing efficient electronic transport and higher conductance. Maintaining and stabilising multiple open‐shell states—especially in contact with metallic electrodes—is however very challenging, generally requiring a continuous chemical or electrochemical potential to avoid self‐immolation of the open‐shell character. To overcome this issue, we designed, synthesised, and measured the conductance of a series of bis(indeno) fused acenes, where stability is imparted by a close‐shell quinoidal conformation in resonance with the diradical electronic configuration. We show here that these compounds have anti‐ohmic behaviour, with conductance increasing with increasing molecular length, at an unprecedented rate and across the entire bias window ( ). Density Functional Theory (DFT) calculations support our findings, showing the rapidly narrowing HOMO–LUMO gap, unique to these diradicaloid structures, is responsible for the observed behaviour. Our results provide a framework for achieving efficient transport in neutral compounds and demonstrate the promise that diradicaloid materials have in single‐molecule electronics, owing to their great stability and unique electronic structure.

Budget by Result and Its Incidence on The Quality of Public Spending Management, in the City of Chincha 2021

The purpose of this study was to clarify the relationship between economic performance and the quality of public spending in the city of Chincha in the year 2021. This study used a non-experimental, cross-sectional, descriptive, causal design with a quantitative approach. The sample consisted of 60 government officials from the Chincha health sector. The data collection technique was used, questionnaires as tools to evaluate these two variables. The value of Nagelkerke's pseudo R2 (0.346) depends on 34.6% of the uncertainty related to the quality of the administration costs. public finance. by results Indicators measure the amount and rate of spending, limited skills, the persistence of corruption, financial allocation performance, and evidence of a narrow health gap, rather than the quality of spending that the industry does not it can be better.rea.

Antimony Component Schottky Nanoheterojunctions as Ultrasound-Heightened Pyroptosis Initiators for Sonocatalytic Immunotherapy.

Pyroptosis, an inflammatory modality of programmed cell death associated with the immune response, can be initiated by bioactive ions and reactive oxygen species (ROS). However, bioactive ion-induced pyroptosis lacks specificity, and further exploration of other ions that can induce pyroptosis in cancer cells is needed. Sonocatalytic therapy (SCT) holds promise due to its exceptional penetration depth; however, the rapid recombination of electron-hole (e--h+) pairs and the complex tumor microenvironment (TME) impede its broader application. Herein, we discovered that antimony (Sb)-based nanomaterials induced pyroptosis in cancer cells. Therefore, Schottky heterojunctions containing Sb component (Sb2Se3@Pt) were effectively designed and constructed via in situ growth of platinum (Pt) nanoparticles (NPs) on Sb2Se3 semiconductor with narrow band gaps, which were utilized as US-heightened pyroptosis initiators to induce highly effective pyroptosis in cancer cells to boost SCT-immunotherapy. Under US irradiation, excited electrons were transferred from Sb2Se3 nanorods (NRs) to the co-catalyst Pt via Schottky junctions, and band bending effectively prevented electron backflow and achieved efficient ROS generation. Moreover, the pores oxidized and depleted the overexpressed GSH in the TME, potentially amplifying ROS generation. The biological effects of the Sb2Se3@Pt nanoheterojunction itself combined with the sonocatalytic amplification of oxidative stress significantly induced Caspase-1/GSDMD-dependent pyroptosis in cancer cells. Therefore, SCT treatment with Sb2Se3@Pt not only effectively restrained tumor proliferation but also induced potent immune memory responses and suppressed tumor recurrence. Furthermore, the integration of this innovative strategy with immune checkpoint blockade (ICB) treatment elicited a systemic immune response, effectively augmenting therapeutic effects and impeding the growth of abscopal tumors. Overall, this study provides further opportunities to explore pyroptosis-mediated SCT-immunotherapy.

The Effects of Wisconsin’s Universal Prekindergarten Program on Third-Grade Academic Achievement

Many states and communities have invested in public early childhood education programs to improve children’s readiness to enter school and narrow achievement gaps in later grades. This study asked whether and how Wisconsin’s universal state-funded prekindergarten program, Wisconsin 4K, has improved student achievement and helped to reduce the achievement gap. Using publicly available data from 2002–2003 to 2013–2014, the study examined the effects of the program, which features high participation rates and part-day delivery modes. The results showed that Wisconsin 4K enhanced third-grade reading achievement but not math achievement in the participating districts. Its effects were larger for non-White and economically disadvantaged students than for their White and affluent counterparts. The policy implications for large-scale universal pre-K are discussed.

Switchable Photoelectric Response in High-Temperature Leadless Molecular Ferroelectric [C4N2H14][BiI5

Lead-free molecular ferroelectrics have garnered considerable attention for their promising potential, but such species with narrow band gap and sensitive photoelectric response are yet inadequate. Herein, we demonstrated the bulk ferroelectric photovoltaic effect in a novel lead-free molecular ferroelectric [C4N2H14][BiI5] with a Curie temperature (Tc) of 366 K and a narrow band gap (Eg) of 1.92 eV. The transformation of the crystal structure from the polar space group P21 to the nonpolar space group P21/m was elucidated using single-crystal X-ray diffraction. Room-temperature (RT) hysteresis loop reveals the intrinsic ferroelectricity of [C4N2H14][BiI5] with a relative small coercive field (Ec ∼ 0.27 kV/cm), saturation polarization (Ps ∼ 1.87 μC/cm2), and remanent polarization (Pr ∼ 1.61 μC/cm2). [C4N2H14][BiI5]-based solar device exhibits significant PV effects with a steady-state photocurrent (Jsc) of 3.54 μA/cm2 and a photovoltage (Voc) of 0.34 V under AM 1.5 G illumination, which can be significantly improved by adjusting the ferroelectric polarization, reaching a maximum Jsc of 140 μA/cm2 and Voc of 0.51 V. This work offers a promising avenue for lead-free molecular ferroelectric materials in the field of optoelectronic devices.

Magnetically recyclable PrFeO3/g-C3N4 nano-photocatalyst with Z-scheme structure: Synthesis and characterization and its application for enhanced degradation of malachite green as contaminated water under sunlight

Using the modified sol–gel process, PrFeO3 nanoparticles were produced with citric acid, maleic acid and malic acid present as carboxylic acids. Research has been done on the effects of calcination temperature, and fuel type as operational synthesis factors on the product’s characteristics. The nanocomposites based on PrFeO3 was fabricated with different percentage of g-C3N4. The resultant flawless sample was used as a photocatalyst to degrade organic dyes under visible light due to narrow band gap (2.42 eV). The scavengers for active agents were examined in order to better understand the process of photocatalytic degradation. Thus, maximal efficiency (93 %) was obtained employing 0.06 g PrFeO3/g-C3N410% nano-photocatalysts in 5 ppm malachite green. The optimized sample shows proper structural stability and recycles ability after 5 runs.

Negative Differential Resistance with Ultralow Peak-to-Valley Voltage Difference in Td-WTe2/2H-MoS2 Heterostructure.

Negative differential resistance (NDR) devices with a low peak-to-valley voltage difference (ΔV) exhibit a high cut off frequency and low power consumption efficiency, which is significant for fabricating high-performance oscillators. However, achieving an ultralow ΔV is challenging. In this work, we report the first construction of an NDR device utilizing a van der Waals heterostructure composed of semimetallic Td-WTe2 and semiconducting 2H-MoS2. Our findings reveal that the narrow energy region of the decreasing density of states (DOS) above the Fermi level of WTe2 acts as a narrow band gap, facilitating type-III band alignment with MoS2 and enabling band-to-band tunneling-based NDR transport. Notably, the NDR device exhibits an ultralow ΔV of approximately 0.01 V, which is at least an order of magnitude lower than previously reported values. This work not only introduces a new approach for NDR device fabrication but also provides new insights into the pivotal role of Td-WTe2 in NDR transport.

Investigation on the hydrogen storage properties, electronic, elastic, and thermodynamic of Zintl Phase Hydrides XGaSiH (X = sr, ca, ba)

This study presents a comprehensive investigation of the electronic, mechanical, and thermodynamic properties of Zintl phase hydrides XGaSiH (X = Sr, Ca, Ba) using Density Functional Theory (DFT) and the FP-LAPW method within the WIEN2k package. Our analysis covers the structural stability, electronic properties, and hydrogen interaction mechanisms in these compounds. The hydrides exhibit narrow band gaps, with values ranging from 0.1 to 0.5 eV using GGA and LDA functionals, and 0.6–1.0 eV with mBJ-GGA and mBJ-LDA. The hydrogen storage capacities are determined to be 0.34 wt %, 0.47 wt %, and 0.40 wt % for SrGaSiH, CaGaSiH, and BaGaSiH, respectively, highlighting their potential for energy storage applications. Thermodynamic properties, evaluated through the quasi-harmonic Debye model, provide insights into the Grüneisen parameter, heat capacity, and thermal expansion coefficient over a range of pressures (0–50 GPa) and temperatures (up to 1000 K). Elastic constants reveal that these compounds are mechanically stable, with a notable anisotropy in the {100} plane and varying degrees of compressibility among the different hydrides. Our study further highlights the slightly ordered hexagonal Ga and Si layers, which contribute to the enhanced hydrogen storage capabilities of these materials. The compounds demonstrate high structural stability, facilitating effective hydrogen retention and release at practical temperatures, making them promising candidates for hydrogen storage applications. Additionally, the analysis of electronic band structures and density of states suggests significant conductivity potential, with band gaps ranging from 0.1 to 1.0 eV, depending on the computational method used. The unique combination of structural, electronic, thermodynamic, and mechanical properties in XGaSiH compounds positions them as valuable materials for renewable energy applications. These findings lay the groundwork for future research focused on optimizing these materials through structural modifications or doping to enhance performance metrics such as hydrogen storage capacity and electrical conductivity.