Close-packed Research Articles

Crystalline structures in foams: Guided mechanical self-assembly of bubbles in fiber arrays

Abstract Spontaneous mechanical self-assembly of monodisperse bubbles generally leads to disordered foams at low density. Producing crystalline structures requires specific care: for example, Kelvin foams - periodic assemblies of bubbles arranged on a body-centered cubic lattice - are a typical example of a structure which is challenging to obtain experimentally, despite it being a local minimum of energy. Here we show how bubbling in different arrangements of fibers enables to control foam architectures through a guided mechanical self-assembly of bubbles: for optimal ratios of bubble size to fiber spacing, Kelvin and hexagonal close packing crystalline foams are formed in square and hexagonal fiber arrays, respectively. The long-range crystalline architectures achieved in samples spanning hundreds of bubbles are then quantified through a theoretical approach analysing the orientational order in the samples. This methodology, based on the decomposition of strut orientations via spherical harmonics, is inspired by the so-called Steinhardt’s coefficients, developed for quantifying rotational order in 3D liquids. Beyond the achievement of architecting
liquid foam structures, our work demonstrates that the obtained ordering persists upon solidification of initially liquid polymeric foams using alginate and polyurethane foams in nylon fiber arrays as model systems. The mechanically guided self-assembly of bubbles offers an attractive alternative to additive manufacturing to generate highly ordered architected polymeric materials.

Complementary Packing of α-Helices Revisited.

The packing of α-helices in proteins is determined by both the principle of close packing and the chemical nature of side chains. As shown, amphipathic α-helices having continuous hydrophobic stripes on their surfaces can be packed against each other in two main ways referred to here as face-to-face and side-by-side manners. Three types of the minimal hydrophobic stripes produced by the heptad (7-residue), undecatad (11-residue), and 4-residue repeats in the sequence have been analyzed and their role in packing of α-helices has been considered. A variety of complementary packings of helices having minimal hydrophobic stripes have been modeled and described. This chapter presents a survey of these models as well as many examples of complementary packing of α-helices from known proteins.

Technique for Creating 3D Ordered Colloidal Crystals with Hexagonal Close Packing and Uniform Thickness over a Large Area.

Traditional approaches to creating colloidal crystals do not simultaneously achieve uniform thickness, three-dimensional ordering, and large areas of defect-free hexagonal close-packed domains. Only the realization of all these conditions will allow the use of colloidal crystals as templates for fabricating inverse opals with a tunable photonic band gap. Therefore, we propose a novel approach for creating 3D colloidal crystals. It combines the use of the Langmuir-Blodgett (LB) process to form the first layer and sequential spin-coating processes to form all following layers. The original automated LB trough, equipped with a feedback control system for surface pressure control, allowed the formation of a close-packed monolayer across the entire area of a 76 mm substrate, obtaining a defect-free domain area of 3000 μm2. As a result of the developed spin-coating technique, bilayer and three-layer colloidal crystals based on polystyrene spheres (1.25 and 1.8 μm) were obtained. Three-dimensional HCP structure covered ≈96.5% of the substrate, and a defect-free domain area was obtained at least 1000 μm2. The high degree of 3D ordering was confirmed by the presence of stop bands in the transmission spectra at wavelengths corresponding to Bragg diffraction from parallel planes and a 2D array of spherical particles.

Is There an Optimal Spacer Cation for Two-Dimensional Lead Iodide Perovskites?

Two-dimensional lead iodide perovskites have attracted significant attention for their potential applications in optoelectronic and photonic devices due to their tunable excitonic properties. The choice of organic spacer cations significantly influences the light emission and exciton transport properties of these materials, which are vital for their device performance. In this Perspective, we discuss the impact of spacer cations on lattice dynamics and exciton-phonon coupling, focusing on three representative 2D lead iodide perovskites that exhibit distinct types of structural distortions. Minimizing structural distortions, such as dynamic out-of-plane octahedral tilting and lone pair distortion, appears to be essential for achieving narrow photoluminescence (PL) emission peaks, high PL quantum yields, and rapid exciton diffusion by suppressing exciton-phonon coupling, as demonstrated in 2D perovskites based on phenylethylammonium cation or its derivatives. We propose that designing spacer cations with enhanced intermolecular interactions and denser packing, combined with the close packing of inorganic ions to minimize the motions of both organic and inorganic lattices, would be the ideal scenario for yielding the most favorable optoelectronic properties in these materials.

Highly Efficient Blue Organic Light‐Emitting Devices Based on “Cross”‐Shaped Hot Exciton Emitters

AbstractThe development of blue electroluminescent (EL) materials remains a significant challenge in organic light‐emitting diode (OLED) technology. In this study, a novel design strategy is proposed for blue hot exciton (HE) materials, which involves utilizing a “cross” shaped molecular structure characterized by substantial steric hindrance and a highly twisted conformation. The unique cross‐shaped molecular architecture with distinct “arms” enables flexible control over the excited state properties of the molecule, thereby facilitating precise modulation of high‐lying triplet and low‐lying singlet excited state energy levels. Furthermore, the 3D spatial configuration of the molecule effectively reduces close molecular packing, thereby minimizing the risk of material concentration quenching. The proof‐of‐concept HE emitters CN‐PI and TP‐PI exhibit non‐π‐π stacking configurations in single crystals, achieving high photoluminescence quantum yield (PLQY) values up to 51.3% and 46.5% in non‐doped thin films, respectively, along with rapid radiation decay rates and reasonable distribution of Tm (m ≤ 5) and S1 states. Non‐doped OLEDs incorporating these emitters demonstrate exceptional external quantum efficiencies (EQE), reaching 7.3% and 6.4%, respectively, while exhibiting minimal efficiency roll‐off at high luminance. This research introduces a promising approach for developing high‐performance blue HE emitters.

Heat treatment and codeposition of Co and Al on nickel-based superalloy DZ411 by CVD process

Co-deposition of aluminide coatings on the inner and outer surfaces of turbine blades using chemical vapor deposition (CVD) technology is a major challenge in the field of advanced materials engineering. To overcome this challenge, a sub-aluminum generator device was designed and Co-Al coatings with typical β-NiAl microstructure were successfully obtained on the inner and outer surfaces of the turbine blades in the present study. In addition, the effects of different heat treatment processes on the microstructures of the Co-Al coatings were also investigated, and the results show that the addition of heat treatment process can easily lead to the thinning of Co-Al coating thickness, the increase of oxidation degree as well as the emergence of different types of topological close packing (TCP) phases. The serious loss of Al would also lead to the occurrence of transition from β-NiAl phase to γʹ-Ni3Al phase. This study not only breaks through the limitations of conventional CVD equipment, but also provides valuable insights into the microstructural evolution of Co-Al coatings under different heat treatment conditions, and provides necessary conditions for further exploration of co-deposition technology for different types of coatings.

Microstructural characterization of DEM-based random packings of monodisperse and polydisperse non-convex particles.

Understanding of hard particles in morphologies and sizes on microstructures of particle random packings is of significance to evaluate physical and mechanical properties of many discrete media, such as granular materials, colloids, porous ceramics, active cells, and concrete. The majority of previous lines of research mainly dedicated microstructure analysis of convex particles, such as spheres, ellipsoids, spherocylinders, cylinders, and convex-polyhedra, whereas little is known about non-convex particles that are more close to practical discrete objects in nature. In this study, the non-convex morphology of a three-dimensional particle is devised by using a mathematical-controllable parameterized method, which contains two construction modes, namely, the uniformly distributed contraction centers and the randomly distributed contraction centers. Accordingly, three shape parameters are conceived to regulate the particle geometrical morphology from a perfect sphere to arbitrary non-convexities. Random packing models of hard non-convex particles with mono-/poly-dispersity in sizes are then established using the discrete element modeling Diverse microstructural indicators are utilized to characterize configurations of non-convex particle random packings. The compactness of non-convex particles in packings is characterized by the random close packing fraction fd and the corresponding average coordination number Z. In addition, four statistical descriptors, encompassing the radial distribution function g(r), two-point probability function S2(i)(r), lineal-path function L(i)(r), and cumulative pore size distribution function F(δ), are exploited to demonstrate the high-order microstructure information of non-convex particle random packings. The results demonstrate that the particle shape and size distribution have significant effects on Z and fd; the construction mode of the randomly distributed contraction centers can yield higher fd than that of the uniformly distributed contraction centers, in which the upper limit of fd approaches to 0.632 for monodisperse sphere packings. Moreover, non-convex particles of sizes following the famous Fuller distribution of the power-law distribution of the exponent q = 2.5, have the highest fd (≈0.761) with respect to other q. In contrast, the particle shapes have an almost negligible effect on the four statistical descriptors, but they are remarkably sensitive to particle packing fraction fp and size distribution. The results can provide sound guidance for custom-design of granular media by tailoring specific microstructures of particles.

Optical SERS sensor with dandelion flower-like Ag/ZnFe2O4 nanotubes on the Si pyramids for detecting trace dyes

It is difficult for metal-modified semiconductor nanotubes to obtain surface-enhanced Raman scattering (SERS) substrates through long-range ordered 3D assembly, which adversely affects both Raman signal enhancement and Raman signal uniformity. Here, ZnFe2O4 nanotubes with Ag nanoparticles modified on the inner and outer walls are induced to grow on the surface of the ordered Si pyramid by ZnO nanonedles as sacrificial templates. In this way, the composite nanotubes (Ag/ZnFe2O4) are assembled into dandelion flower-like 3D aggregates with a periodic arrangement of hexagonal close packing. This 3D ordered SERS substrate based on Ag/ZnFe2O4 nanotubes has excellent anti-reflective performance and carrier separation ability, which is conducive to the enhancement of Raman signal. When the SERS substrate is used as a sensor, it can achieve the single molecule (10−13 M) detection level of Rhodamine 6 G, the enhancement factor (EF) is 3.14 × 109, and the linear fit (R2) of quantitative analysis is as high as 0.998 from 10−13 to 10−4 M. Meanwhile, the long-range ordered arrays on the SERS substrate can ensure the signal uniformity of sensor, which relative standard deviation (RSD) is as low as 3.37 %. In addition, the photocatalytic self-cleaning capability of SERS substrate ensures that the sensor can be reused. Finally, the mechanism of the photogenerated carrier migration of Ag/ZnFe2O4 and its contribution to Raman signal enhancement were analyzed.

Numerical simulation of solid diverting particles transport and plugging in large-scale hydraulic fracture

Diversion technology, also known as temporary plugging technology, has become an integral part of hydraulic fracturing in unconventional reservoirs. The solid diverting particles are a common type of chemical diverting agents used in horizontal well multistage fracturing. The transport and plugging of solid diverting particles within the fractures are crucial physical processes in the far-field diversion technology. In this study, in order to clarify the formation of the plugging layer by solid diverting particles in large-scale hydraulic fracture and to offer insights for the quantitative optimization of far-field diversion technology (FFD), an enhanced simplified two-fluid model within the Euler-Euler framework is employed to simulate the transport and plugging process of solid diverting particles within the fracture. And the numerical schemes of the front settlement region, the plugging layer formation region and the rear settlement region are also optimized. The proposed model is verified through comparison with experimental results from visual fracture test device. Based on the numerical results across various particle, pumping and fracture parameters, our findings indicate that: (1) The duration required to form a complete plugging layer can be reduced to 3%∼20% by increasing injection concentration, injection rate, and fracturing fluid viscosity; (2) Increasing the injection concentration (from 10kg/m3 to 30kg/m3) significantly enhances the length of the plugging layer by about 1∼16 times, compensating for the inability to achieve a complete plugging layer with smaller particle sizes. Merely increasing the injection rate alone (from 0.35m3/min to 0.80m3/min) does not remedy the inability of small particles to form a complete plugging layer under identical plugging conditions. Excessive fracturing fluid viscosity (higher than 6mPa·s) impedes the formation of a complete plugging layer with smaller particles. High fracturing fluid leak-off rate (higher than 2.5×10-7m/s) markedly reduces the length of the plugging layer by about 37%∼44%; (3) Achieving a high close packing degree of particles within the plugging layer is facilitated by increasing injection concentration, increasing injection rate, and reducing fluid viscosity; (4) The abrupt variation in fracture width or height along the fracture length affects up to about 18% of the length of the plugging layer at the top of fracture. To ensure large length of the plugging layer at the top of fracture and high close packing degree of particles within the plugging layer, we recommend injection concentration above 10kg/m3, fracturing fluid viscosity below 6mPa·s, and injection rate exceeding 0.35m3/min. For particle size less than 1.8mm, we suggest injection concentration above 20kg/m3, and fracturing fluid viscosity not exceeding 3mPa·s.

The Roles of Molecular Concavities in the Hierarchical Self-Assembly of Giant Tetrahedra for CO2 Uptake.

Giant tetrahedral molecules have sparked significant interest in the past decade due to their unique and diverse supramolecular nanostructures. The longer and bulkier peripheral substituents create deep molecular concavities and thus contribute to the different self-assembly behaviors compared to the conventional small tetrahedral molecules. In this study, a molecular giant tetrahedra, TetraNDI, was synthesized to investigate the important roles of the molecular concavities in the self-assembly mechanism. Single-crystal structural characterizations indicate that the TetraNDI takes its trigonal concavities to form 1D supramolecular columns, and its tetragonal concavities to reach close inter-columnar packing. The difficulty in occupying the concavities leads to the path-dependent phase behaviors of the giant tetrahedra. It is also found that the remaining molecular concavities in the supramolecular scaffolds affect the CO2 affinity of TetraNDI. With an understanding of the packing principles of molecular giant tetrahedra, the structure-property relationships could be better evaluated in the future and might broaden the horizon of porous materials.

Structural defect and activated alumina of spheric α-Al2O3 improving alumina ceramics density from the industrial coarse gibbsite

The quality of alumina ceramics generally depends on alumina powder. High-density alumina ceramics were prepared from industrial coarse gibbsite. Near-spheric α-Al2O3 with particles smaller than 500 nm was produced via the synergy of B and F from NH4BF4. The near-spheric α-Al2O3 calcined at low temperature generated alumina ceramics with high density and low porosity. Meanwhile, the wet pretreatment yielded smaller particles with structural distortion and high microstrain and aluminum hydroxide, notably increasing the relative density of alumina ceramics. 99.18 % relative density, 0.017 % porosity, and 27.54 GPa Vickers hardness of alumina ceramics were achieved at 1650 °C for 2 h without additives and pressed sintering. In addition, the early stage of sintering of alumina green body followed particle boundary diffusion with reduced activation energy in the sintering process. The close packing of the spheric α-Al2O3, high microstrain of α-Al2O3, structural defects with considerable AlO4 units calcined at low temperature, structural distortion in the alumina, and activated alumina on the α-Al2O3 surface collectively promoted the densification of alumina ceramics, achieving remarkable hardness, high density, and tiny porosity.

Switching from Molecules to Functional Materials: Breakthroughs in Photochromism With MOFs.

Photochromic materials with properties that can be dynamically tailored as a function of external stimuli are a rapidly expanding field driven by applications in areas ranging from molecular computing, nanotechnology, or photopharmacology to programable heterogeneous catalysis. Challenges arise, however, when translating the rapid, solution-like response of stimuli-responsive moieties to solid-state materials due to the intermolecular interactions imposed through close molecular packing in bulk solids. As a result, the integration of photochromic compounds into synthetically programable porous matrices, such as metal-organic frameworks (MOFs), has come to the forefront as an emerging strategy for photochromic material development. This review highlights how the core principles of reticular chemistry (on the example of MOFs) play a critical role in the photochromic material performance, surpassing the limitations previously observed in solution or solid state. The symbiotic relationship between photoresponsive compounds and porous frameworks with a focus on how reticular synthesis creates avenues toward tailorable photoisomerization kinetics, directional energy and charge transfer, switchable gas sorption, and synergistic chromophore communication is discussed. This review not only focuses on the recent cutting-edge advancements in photochromic material development, but also highlights novel, vital-to-pursue pathways for multifaceted functional materials in the realms of energy, technology, and biomedicine.

High Temperature, Isothermal Growth Promotes Close Packing and Thermal Stability in DNA-Engineered Colloidal Crystals.

We report a strategy to accelerate the synthesis and increase the crystallinity of colloidal crystals (CCs) engineered with DNA. Specifically, by holding the DNA-modified Au particle building blocks above the Tm of the DNA bonding elements (i.e., free from the particles), but slightly below the Tm of the anticipated CC during the assembly process, crystallinity is increased, and enthalpically favored phases with high degrees of facet registration are observed. We studied the utility of this approach with systems for which the commonly adopted slow-cooling approach yielded primarily amorphous aggregates. In particular, we used it to synthesize high-volume fraction CCs from large (80 nm) anisotropic nanoparticles (cubes and rhombic dodecahedra) with short (<14 nm) DNA designed to restrict the degrees of freedom for the DNA bonds and maintain the anisotropy of the particle building block. Small-angle X-ray scattering and electron microscopy studies show that the crystalline phases synthesized via this method are more thermally stable than their corresponding aggregate phases, likely due to an increased number of DNA-DNA bonds between particles. Crystal size tunability (between 0.5 and 15 μm edge lengths) and epitaxial growth were demonstrated using this strategy by modulating the NaCl concentration in tandem with previously synthesized CC nuclei. Taken together, this isothermal strategy demonstrates how to deliberately crystallize a wide variety of anisotropic colloidal materials and expands the phase space accessible to nanoparticles modified with DNA.

Structure of face-centred icosahedral quasicrystals with cluster close packing.

A 6D structure model for face-centred icosahedral quasicrystals consisting of so-called pseudo-Mackay and mini-Bergman-type atomic clusters is proposed based on the structure model of the Al69.1Pd22Cr2.1Fe6.8 3/2 cubic approximant crystal (with space group Pa3, a = 40.5 Å) [Fujita et al. (2013). Acta Cryst. A69, 322-340]. The cluster centres form an icosahedral close sphere packing generated by the occupation domains similar to those in the model proposed by Katz & Gratias [J. Non-Cryst. Solids (1993), 153-154, 187-195], but their size is smaller by a factor τ2 [τ = (1 + (5)1/2)/2]. The clusters cover approximately 99.46% of the atomic structure, and the cluster arrangement exhibits 15 and 19 different local configurations, respectively, for the pseudo-Mackay and mini-Bergman-type clusters. The occupation domains that generate cluster shells are modelled and discussed in terms of structural disorder and local reorganization of the cluster arrangements (phason flip).

Evolution process of T1 precipitate in Al–Cu–Li–TiC/TiB2 alloy during aging treatment

In this study, particle-reinforced aluminium matrix composites (PRAMCs) of an Al–Cu–Li alloy were prepared using nano-sized TiB₂+TiC particles. The relationship between TiB₂+TiC nanoparticles and T1 precipitates during the ageing process, as well as the influence of TiC + TiB₂ particles on the growth process of T1 precipitates during the ageing process, were investigated. The grain sizes of the A0 and A1 samples were found to be 249.89 μm and 86.42 μm, respectively. The dislocation density is greater in the deformed A1 sample. The coefficient of thermal expansion (CTE) effect generated by TiC and TiB₂ particles stimulates the precipitation process of T1 precipitates. The A1 alloy reached the peak ageing state in a shorter time and yielded a greater number of T1 precipitates. The precipitation process of T1 precipitate is: SSSS→T1P→T1. The transition from T1P (face-centered cubic, FCC) to T1 (hexagonal close packing, HCP) entails a modification in the order of packing. The recently formed T1P precipitate is attached to the established T1 precipitate and extends along the c-axis through the shared copper-rich layer that has formed on both sides of the mature T1 precipitate. The mechanical properties of sample A1 are optimal at T = 22h, with a yield strength, tensile strength, and elongation of 520 MPa, 553 MPa, and 8.2%, respectively. In comparison to the A0 sample, the yield strength and tensile strength exhibited an increase of 5.05% and 5.13%, respectively.

Structural Diversity of 2D Molecular Self-Assemblies Arising from Carboxyl Groups Attached to a Molecule: An STM Study at the Liquid-Solid Interface.

Understanding the molecular self-assembly behavior, especially at the microscopic level, sheds light on the rational design of artificial supramolecular systems at surfaces. In this work, scanning tunneling microscopy (STM) and force field simulations were utilized to explore two molecular systems where two and four carboxyl groups are symmetrically modified onto a skeleton. The two target molecules are 4,4'-(ethyne-1,2-diyl) dibenzoic acid (EBA) and 1,1'-ethynebenzene-3,3',5,5,'-tetracarboxylic acid (TCA). The former molecular assembly led to robust close packing, whereas the latter resulted in low-density arrangements that present significant adaption, namely, undergoing phase transformations upon external stimulations, e.g., sensitive to STM-polarity switching and guest molecule incorporations.

The influence of the axial group on the crystal structures of boron subphthalocyanines.

The crystal structures of 16 boron subphthalocyanines (BsubPcs) with structurally diverse axial groups were analyzed and compared to elucidate the impact of the axial group on the intermolecular π-π interactions, axial-group interactions, axial bond length and BsubPc bowl depth. π-π interactions between the isoindole units of adjacent BsubPc molecules most often involve concave-concave packing, whereas axial-group interactions with adjacent BsubPc molecules tend to favour the convex side of the BsubPc bowl. Furthermore, axial groups that contain O and/or F atoms tend to have significant hydrogen-bonding interactions, while axial groups containing arene site(s) can participate in π-π interactions with the BsubPc bowl, both of which can strongly influence the crystal packing. Bulky axial groups did tend to disrupt the π-π interactions and/or axial-group interactions, preventing some of the close packing that is seen in BsubPcs with less bulky axial groups. The atomic radius of the heteroatom bonded to boron directly influences the axial bond length, whereas the axial group has minimal impact on the BsubPc bowl depth. Finally, the crystal growth method did not generally appear to have a significant impact on the solid-state arrangement, with the exception of water occasionally being incorporated into crystal structures when hygroscopic solvents were used. These insights can help with the design and fine-tuning of the solid-state structures of BsubPcs as they continue to be developed as functional materials in organic electronics.

Bridging micro nature with macro behaviors for granular thermal mechanics

The connection between micro-level characteristics and macroscopic properties in granular heat transfer and mechanics is fundamental and crucial. This study proposes a novel discrete element approach incorporating granular heat transfer, contact bonding, and granular stress tensor models to investigate the mechanical and thermal responses of continuum media composed of constituent spheres. Eight benchmark tests were devised to bridge the long-standing gap between micro and macro properties in granular materials. Through these tests, the numerical solutions obtained from discrete element modeling match well with existing analytical or finite element solutions derived from continuum-based theory. This validation underscores the rationality and reliability of the granular heat transfer model, contact bonding model, and granular stress tensor model. Moreover, the study highlights the consistency between continuum-based theory and discontinuum-based theory. A minor distinction between continuum-based models and discrete element models emerges near the boundaries due to variations in the specification of boundary conditions. This discrepancy can be clarified by Saint-Venant's Principle, thus validating the accuracy of the microscale heat transfer and mechanics theory for granular materials. Five mono-disperse packing structures, including simple cubic (SC), body-centered cubic (BCC), face-centered cubic (FCC), hexagonal close packing (HCP), and random packing (Random), were further analyzed to examine their influence on heat transfer performance. Numerical results reveal that higher coordination numbers and solid volume fractions correspond to higher apparent thermal conductivity of granular assemblies, thus elucidating the connection between micro packing configurations and macroscopic heat transfer properties. The apparent thermal conductivity for different crystal configurations follows the sequence: HCP ≒ FCC > BCC ≒ Random > SC. To improve the accuracy and physical relevance of the proposed model, the effect of particle contact area needs to be further incorporated into the granular heat transfer model.

Close Packing in Trans Conformers Promotes the Formation of Supramolecular Structures with C1 Symmetry.

Assemblies with C1 symmetry exhibit important applications in many fields such as enantioselective catalysis. However, their formation is challenging due to their large entropic disadvantage, and molecular information on their formation dynamics is limited because of the lack of effective characterization techniques. Here, using achiral amphiphilic molecules such as N-oleoyl ethanolamide (OEA) and its analogues as modeling assembly units, we demonstrated that the sss polarization signals, generated by femtosecond sum frequency generation vibrational spectroscopy (SFG-VS), provide a powerful tool to monitor the formation dynamics of the C1 symmetric supramolecular structures at the interfaces. The trans conformation of the assembly units can provide strong π-π interactions and thus produce enough enthalpy to drive the formation of C1 symmetric supramolecular structures. However, the cis conformation impedes the assembly of C1 symmetric structures and cannot generate sss and chiral polarization SFG signals. These findings may aid in rationally constructing ordered and functional superstructures and understanding the mechanism of chirality formation.

Impact of Fe-doping on magneto-optoelectronic properties of beryllium sulfide (BeS): A first principles insight

The investigation of electronic, magnetic, structural, and optical properties of Be1-xFexS alloys is carried out by utilizing FP-LAPW method based on density functional theory (DFT) calculations. Fe-doped BeS exhibits half-metallic ferromagnetic behaviour at all doping concentrations, transforming it as favourable contender for spintronic devices. Our findings reveal the presence of 100 % spin polarization of electronic states. The calculated values of magnetic moments are 4.0, 8.0, and 16.0 μB for Be0.9375Fe0.0625S, Be0.875Fe0.125S and Be0.75Fe0.25S, respectively. The pristine BeS compound adopts a cubic close packing structure, known as the zinc blende structure, with the space group F-43m. The static values of R(0) are observed to be 0.21, 0.56, and 0.72 for Fe doped BeS at Be0.9375Fe0.0625S, Be00875Fe0.125S and Be0.75Fe0.25S, respectively. The maximum values of σ(ω) are computed as 16375.9 (1/Ω cm) for 6.25 %, 14336.5 (1/Ω cm) for 12.5 %, and 11002.1 (1/Ω cm) for 25 % Fe doped BeS. The present study unveils maximum optical absorption and conductivity in the ultraviolet (UV) region, suggesting its potential application in UV-based photovoltaic devices.