Conductivity Coefficient Research Articles

An insight into synergistic effect of polyaniline and noble metal (Ag) on vanadium pentoxide nanorods for enhanced energe storage performance

The widespread applications of vanadium pentoxide (V2O5) are limited because of its low electrical conductivity and restricted ion diffusion coefficient. To address these constraints, the present study includes a straightforward and effective approach for fabricating polyaniline based silver-decorated vanadium pentoxide (Ag–V2O5/PANi) as an electrode material. The structural and morphological investigation of prepared electrode materials were made by X-ray diffraction analysis and scanning electron microscopy respectively. In comparison to pure Ag–V2O5, the Ag–V2O5/PANi composite demonstrated enhanced performance in various aspects. Specifically, the Ag–V2O5/PANi showed a higher specific capacitance (628 Fg−1) when subjected to a current density (1 Ag−1) in KOH electrolyte. Additionally, it has an energy density of 153 Whkg−1. Furthermore, the Ag–V2O5/PANi composite exhibited superior stability even after undergoing 3000 charge to discharge cycles. Exceptional capabilities shown can be ascribed to synergistic interaction between PANi and Ag–V2O5. The remarkable outcomes obtained from these electrode materials have the potential to foster novel prospects in high-energy-density storage systems.

Thermal Conductivity of Polymers: A Simple Matter Where Complexity Matters.

Thermal conductivity coefficient κ measures the ability of a material to conduct a heat current. In particular, κ is an important property that often dictates the usefulness of a material over a wide range of environmental conditions. For example, while a low κ is desirable for the thermoelectric applications, a large κ is needed when a material is used under the high temperature conditions. These materials range from common crystals to commodity amorphous polymers. The latter is of particular importance because of their use in designing light weight high performance functional materials. In this context, however, one of the major limitations of the amorphous polymers is their low κ, reaching a maximum value of ≈0.4 W/Km that is 2-3 orders of magnitude smaller than the standard crystals. Moreover, when energy is predominantly transferred through the bonded connections, κ ⩾ 100 W/Km. Recently, extensive efforts have been devoted to attain a tunability in κ via macromolecular engineering. In this work, an overview of the recent results on the κ behavior in polymers and polymeric solids is presented. In particular, computational and theoretical results are discussed within the context of complimentary experiments. Future directions are also highlighted.

Utilization of natural kapok and coconut fiber in thermally insulated sustainable concrete design.

Nowadays, when regenerable alternative green sources are attracting more caution under sustainability targets, kapok and coconut fibers, known as natural fibers, have come to the fore as a very significant raw material source. In this experimental study, compressive strength, thermal insulation, and pore structure characteristics of kapok fiber (KP)- and coconut fiber (CC)-incorporated concrete samples under different curing conditions were analyzed. For that purpose, randomly distributed fiber-incorporated concrete mixtures containing 0%, 0.5%, 1%, and 1.5% KP and CC fiber by the weight of cement were prepared and under H2O2 and NaClO curing conditions, the effects of KP and CC fiber inclusion on properties mentioned above of fiber-incorporated concrete samples were researched in detail. Experimental results depict that a maximum thermal conductivity coefficient decrease of 24.31% was detected at a content ratio of 1.5% by the reason of the pore modification effect of used natural fibers in the H2O2 curing group. Because of the remarkable pore modification effect of KP fiber incorporation into the cement matrix compared to the CC fiber inclusion cases, strong linear correlations revealing the insulation-strength mechanism could be detected for both H2O2 and NaClO curing cases. This work intends to promote sustainable development in the building industry by integrating natural fibers into concrete mixtures as an innovative design approach.

Ultrahigh room and high − temperature mechanical properties of SiCf/SiC composites prepared by hybrid CVI and PIP methods: Effects of PIP temperature

Unidirectional (UD) SiCf/SiC composites were prepared using chemical vapor infiltration (CVI)-polymer infiltration and pyrolysis (PIP) hybrid procedure at different PIP temperatures of 1100 °C (1100PIP), 1300 °C (1300PIP), and 1500 °C (1500PIP). The effect of PIP temperature on the microstructure of each component was studied. Results showed that SiC fiber strength and interfacial shear strength (IFSS) were the main factors affecting the mechanical properties of the composite. At 1100 °C, the fiber was thermally stable and IFSS was high, due to which 1100PIP achieved ultrahigh mechanical performance with tensile strength of 901.0 ± 87.7 MPa, flexural strength of 2186.5 ± 192.5 MPa, and toughness of 80.6 ± 12.0 MPa·m1/2. At 1300 °C, IFSS decreased slightly, due to the crystallization of BN interphase. Hence, the mechanical performance of 1300PIP decreased slightly to 789.8 ± 42.9 MPa, 1935.9 ± 163.2 MPa, and 58.2 ± 4.0 MPa·m1/2, respectively. At 1500 °C, severe fiber ceramization and decrease in IFSS caused severe decline in mechanical performance to about half of that of 1100PIP. The crack could be deflected not only at the fiber/BN (F/B) interface, but also at the CVI SiC/PIP SiC (C/P) interface, due to the existence of free carbon layers at the C/P interface, which played an important role in improving the strength and toughness of the composite. 1300PIP also showed excellent strength at high − temperature. At 1350 °C and 1500 °C, its flexural strengths were as high as 1529.0 ± 73.0 MPa and 1223.1 ± 81.1 MPa, respectively. The thermal conductivity and thermal expansion coefficient were also tested. Their values were mainly affected by the grain size and thermal stabilities of the SiC fiber and PIP matrix.

Thermoelectric Performance in Triplet‐Ground‐State Polymer Intrinsically Boosted by Enhanced Proquinoidal Characteristic

AbstractOver the past decade, polymer thermoelectric materials featuring flexibility, lightness, and bio‐friendliness have been paid increasing attention as promising candidates for waste heat recovery and energy generation. For a long time, the dominant approach to optimizing the thermoelectric performance of most organic materials is chemical doping, which, however, is not always ideal for practical applications due to its tendency to involve intricate processing procedure and trigger material and device instability. Currently, the pursuit of single‐component neutral thermoelectric materials without exogenous doping presents a compelling alternative. In this work, we designed and synthesized a high‐spin polymer material, PBBT‐TT, by simultaneously employing thieno[3,4‐b]thiophene (TbT) and benzo[1,2‐c : 4,5‐c′]bis[1,2,5]thiadiazole (BBT) units with pronounced proquinoidal characteristics, its analogue, PBBT‐T to demonstrate the effect of the TbT unit was also synthesized. The results indicate that because of the enhanced quinoidal resonance, increased spin density and strong intermolecular antiferromagnetic coupling, PBBT‐TT exhibits high intrinsic electrical conductivity and Seebeck coefficient, which showcases an outstanding power factor of 26.1 μW m−1 K−2 without doping. This achievement surpasses other neutral organic conjugated polymer and radical conductors, and is even comparable to some typical early‐stage doped polymers. Notably, PBBT‐TT exhibits remarkable ambient stability, retaining its initial thermoelectric performance over a 120‐day period. Our finding demonstrates that modulating the intermolecular spin interactions in open‐shell polymers through the introduction of strong proquinoidal units is an effective strategy for the development of doping‐free, intrinsically high‐performance polymer thermoelectric materials.

Thermoelectric Performance in Triplet-Ground-State Polymer Intrinsically Boosted by Enhanced Proquinoidal Characteristic.

Over the past decade, polymer thermoelectric materials featuring flexibility, lightness, and bio-friendliness have been paid increasing attention as promising candidates for waste heat recovery and energy generation. For a long time, the dominant approach to optimizing the thermoelectric performance of most organic materials is chemical doping, which, however, is not always ideal for practical applications due to its tendency to involve intricate processing procedure and trigger material and device instability. Currently, the pursuit of single-component neutral thermoelectric materials without exogenous doping presents a compelling alternative. In this work, we designed and synthesized a high-spin polymer material, PBBT-TT, by simultaneously employing thieno[3,4-b]thiophene (TbT) and benzo[1,2-c : 4,5-c']bis[1,2,5]thiadiazole (BBT) units with pronounced proquinoidal characteristics, its analogue, PBBT-T to demonstrate the effect of the TbT unit was also synthesized. The results indicate that because of the enhanced quinoidal resonance, increased spin density and strong intermolecular antiferromagnetic coupling, PBBT-TT exhibits high intrinsic electrical conductivity and Seebeck coefficient, which showcases an outstanding power factor of 26.1 μW m-1 K-2 without doping. This achievement surpasses other neutral organic conjugated polymer and radical conductors, and is even comparable to some typical early-stage doped polymers. Notably, PBBT-TT exhibits remarkable ambient stability, retaining its initial thermoelectric performance over a 120-day period. Our finding demonstrates that modulating the intermolecular spin interactions in open-shell polymers through the introduction of strong proquinoidal units is an effective strategy for the development of doping-free, intrinsically high-performance polymer thermoelectric materials.

Synergistic Effects of Polypropylene Fibers and Silica Fume on Structural Lightweight Concrete: Analysis of Workability, Thermal Conductivity, and Strength Properties

Structural lightweight concrete (SLWC) is crucial for reducing building weight, reducing structural loads, and enhancing energy efficiency through lower thermal conductivity. This study explores the effects of incorporating silica fume (SF), micro-polypropylene (micro-PP), and macro-PP fibers on the workability, thermal properties, and strength of SLWC. SF was added to all mixtures, substituting 10% of the Portland cement (PC), except for the control mixture. Macro-PP fibers were introduced alone or in combination with micro-PP fibers at volumetric ratios of 0.3% and 0.6%. The study evaluated various parameters, including slump, Vebe time, density, water absorption (WA), ultrasonic pulse velocity (UPV), thermal conductivity coefficients (k), compressive strength (CS), and splitting tensile strength (STS) across six different SLWC formulations. The results indicate that while SF negatively impacted the workability of SLWC mortars, it improved CS and STS due to the formation of calcium silicate hydrate (C-S-H) gels from SF’s high pozzolanic activity. Additionally, using micro-PP fibers in combination with macro-PP fibers rather than solely macro-PP fibers enhanced the workability, CS, and STS of the SLWC samples. Although SF had a minor effect on reducing thermal conductivity, the use of macro-PP fibers alone was more effective for improving thermal properties by creating a more porous structure compared to the hybrid use of micro-PP fibers. Moreover, increasing the ratio of micro- and macro-PP fibers from 0.3% to 0.6% resulted in lower CS values but a significant increase in STS values.

Temporal and spatial evolution of residual saltwater contamination in coastal subterranean reservoirs

This study numerically investigated the dynamic process of residual saltwater contamination in subterranean reservoirs (aquifer upstream of subsurface physical barrier) for the first time. The results indicated that the groundwater level elevation resulting from subsurface physical barriers induced a small hydraulic gradient in the subterranean reservoir, with residual saltwater convection driven by the density contrast between saltwater and freshwater. This led to persistent inland intrusion of residual saltwater, causing a gradual expansion of the contamination area (i.e., concentration higher than 0.25 g/L) and a decreased area of high-salinity zone. The area of low concentration residual saltwater (0.25 g/L) initially increased and then decreased over time. For large-scale aquifers, the proportion of the maximum contaminated area to the total aquifer area increased from 0.05 to 0.17. Subsequently, the low-concentration saltwater was considered as a relative high-concentration for ambient freshwater, which released salts into the surroundings and the contamination area reduced to 0.0003 at 160000 d. In small-scale aquifers, residual saltwater transport was affected by inland boundary, and the low-concentration saltwater reached inland boundary at approximately 2000 d, which limited its horizontal expansion and resulted in the polluted area reaching an inflection point early relative to large-scale aquifers. The salt transfer from high-concentration residual saltwater to low-concentration saltwater was closely related to aquifer parameters of hydraulic conductivity, dispersivity, and molecular diffusion coefficient. These findings suggest that residual saltwater contamination should not be overlooked when assessing the efficiency of subterranean reservoirs.

Industrial workwear for hot workplace environments by coating with metal–organic framework NH2-MIL-125 (Ti): synthesis, characterization, coating, thermal conductivity coefficient and air permeability

Industrial workwear for hot workplace environments by coating with metal–organic framework NH2-MIL-125 (Ti): synthesis, characterization, coating, thermal conductivity coefficient and air permeability

Thermal Conductivity Measurement System for Functional and Structural Products

An automated system for measuring the thermal conductivity of functional and structural materials was developed. The main building blocks of the setup are the following: heating unit and cooling unit creating a heat flux gradient in the test sample; thermal resistances for temperature registration and control; and thermal pads for better contact between parts of the setup and the sample. The effect of the thermal conductivity of thermal pads and thermal resistances on the distribution of thermal fields in the developed setup was studied by computer modelling. A control software for the measuring setup was developed based on the hardware implementation of the steady-state Fourier’s law-based method for the determination of thermal conductivity. The stopping criterion for the setup control software is the equality of heat fluxes in the heating and cooling units, as well as the stability of the thermal conductivity coefficient readings. The testing and calibration of the device were carried out using a sample of pure aluminum (99.999 wt.% Al). It was found that the experimental value of the thermal conductivity coefficient of the aluminum sample at room temperature (T = 22 °C) is <λ> = 243 ± 3 W/m·K. This value of the thermal conductivity coefficient is consistent with the literature data and experimental values obtained by the laser flash method, which ranges within λ = 210–260 W/m·K.

Exact Solutions and Bounds for the Thermal Conductivity Coefficient of a Dispersed Medium

Exact solutions for the thermal conductivity coefficient of a two-phase dispersed medium are obtained using the most general physical principles of locality and symmetry. Two solutions define the well-known Hashin–Shtrikman bounds. The third solution, invariant under the phase inversion transformation, significantly narrows the Hashin–Shtrikman boundaries; this is confirmed by comparison with numerous experiments by other authors. It has been shown that taking into account the remote interaction of dispersed particles at their increased concentration only slightly (less than 3%) affects the result.

Research on the Physical Properties of an Eco-Friendly Layered Geopolymer Composite

Building envelopes with natural fibers are the future of sustainable construction, combining ecology and energy efficiency. The geopolymer building envelope was reinforced with innovative composite bars and two types of natural insulation (coconut mats and flax/hemp non-woven fabrics) were used as the core material. A 10 mol sodium hydroxide solution with an aqueous sodium silicate solution was used for the alkaline activation of the geopolymers. The purpose of this study was to confirm the feasibility of producing geopolymer composites with insulating layers made of renewable materials, which would have compressive strengths like those of C25/30-grade concrete and thermal conductivity coefficients like those of lightweight concrete. This publication presents the results of physicochemical tests on the base materials (oxide (XRF) and mineral phase (XRD) analysis as well as morphology and EDS) and studies the physical (density measurements), mechanical (flexural and compressive strength tests) and insulating properties (thermal conductivity measurements) of the finished sandwich partitions. The composites achieved a flexural strength of 7 MPa, a compressive strength of up to 30 MPa and a decrease in the thermal conductivity coefficient of about 60%. The research demonstrates contribution to sustainable construction by developing geopolymer composites, offering both structural integrity and superior thermal insulation. This innovation not only reduces reliance on traditional, carbon-intensive materials but also promotes the use of eco-friendly resources, significantly lowering the carbon footprint of construction. The integration of natural fibers into geopolymer matrices addresses key environmental concerns, advancing a rapidly growing field that aligns with global efforts toward energy efficiency, waste reduction, and circular economy principles in building design.

Application of Experimental Studies of Humidity and Temperature in the Time Domain to Determine the Physical Characteristics of a Perlite Concrete Partition

These days, the use of natural materials is required for sustainable and consequently plus-, zero- and low-energy construction. One of the main objectives of this research was to demonstrate that pelite concrete block masonry can be a structural and thermal insulation material. In order to determine the actual thermal insulation parameters of the building partition, in situ experimental research was carried out in real conditions, taking into account the temperature distribution at different heights of the partition. Empirical measurements were made at five designated heights of the partition with temperature and humidity parameters varying over time. The described experiment was intended to verify the technical parameters of perlite concrete in terms of its thermal insulation properties as a construction material used for vertical partitions. It was shown on the basis of the results obtained that the masonry made of perlite concrete blocks with dimensions of 24 × 24.5 × 37.5 cm laid on the mounting foam can be treated as a building element that meets both the structural and thermal insulation requirements of vertical single-layer partitions. However, it is important for the material to work in a dry environment, since, as shown, a wet perlite block has twice the thermal conductivity coefficient. The results of the measurements were confirmed, for they were known from the physics of buildings, the general principles of the formation of heat and the moisture flow in the analysed masonry of a perlite block. Illustrating this regularity is shown from the course of temperature and moisture in the walls. The proposed new building material is an alternative to walls with a layer of thermal insulation made of materials such as polystyrene or wool and fits into the concept of sustainable construction, acting against climate change, reducing building operating costs, improving living and working conditions as well as fulfilling international obligations regarding environmental goals.

Significant improving magnetic properties and thermal conductivity of FeBSiPCNbCu nanocrystalline powder cores by designing novel ZnO insulating layer

As the application scenarios of soft magnetic composites (SMCs) tend to be high frequency, reducing their high-frequency core loss (Pcv) and improve the heat-sinking capability to avoiding thermal failure of electronic system are still greatly challenging. In present work, we successfully designed and prepared novel ZnO insulating layers on the surface of FeBSiPCNbCu nanocrystalline powders and discussed their growth processes. In addition, we investigated the effects of the ZnO insulating layers on the magnetic properties and heat-sinking capability of the FeBSiPCNbCu nanocrystalline magnetic powder cores (NMPCs) and explored the related mechanisms. The experimental results show that the hydrolysis of 1.75 wt% zinc acetate dihydrate under the coupling of 1 wt% polyvinylpyrrolidone forms uniform and thin ZnO insulating layers on the powders surface. The FeBSiPCNbCu@ZnO NMPCs annealed at 510 °C for 60 min exhibit excellent magnetic properties and superior heat-sinking capability with a low core loss of 698.4 mW/cm3 (20 mT, 2 MHz), high DC bias permeability of 68.3% (100 Oe) and heat conductivity coefficient of 2.22 W/(m•K) as compared with those of 859.8 mW/cm3, 57.1% and 1.86 W/(m•K), respectively, for the NMPCs without ZnO insulating layer.

Justification of the Efficiency of Application of Plaster for Fire Protection of Concrete Structures

The problem of using concrete for building structures is to ensure their stability and durability during operation within wide limits. Therefore, the object of research was the change in the properties of concrete during a fire and its protection when applying a heat-insulating layer of plaster, which is able to inhibit the temperature when the flame affects the coating. It has been proven that in the process of thermal action on fire-resistant plaster, the process of thermal insulation of concrete consists in the application of materials with low thermal conductivity as part of the plaster on the surface of the material. Similarly, under the influence of the burner flame, a temperature was created on the surface of the sample under the influence of the burner flame with a temperature of more than 800°С for 1800 s, the temperature on the surface of the concrete under the plaster coating did not exceed 120°С, which indicates the formation of a curtain for temperature. In this regard, experimental studies were conducted and it was established that the presence of aluminosilicate microspheres in the plaster leads to the formation of a thermally protective layer on the surface of concrete resistant to mechanical vibrations. According to experimental data, the coefficient of thermal conductivity and thermal conductivity of the plaster was calculated, which is 6.22·10–7 m2/s and 0.142 W/(m∙K), respectively, due to the addition of aluminosilicate microspheres. Thus, there are reasons to assert the possibility of targeted regulation of concrete fire protection processes by using fire-resistant plaster capable of forming a protective layer on the surface of the material, which slows down the rate of heat transfer.

Water-Polymer Slide Electrification in Polyethylene Films Coated with Amphiphilic Compounds and Its Connection to Surface Properties Dependent on Water-Polymer Interactions.

Slide electrification experiments were performed on low-density polyethylene films (PE) and PE sprayed with five amphiphilic compounds, including antistatic and slip additives. Drops of aqueous solutions were delivered on the films and after sliding spontaneously acquired a net electrical charge (Qdrop), which is dependent on the pH and ionic strength. The slide electrification was detected in pristine PE films and those with five additives. An acid-base equilibrium model, based on the adsorption of hydroxides and protons on surface sites, accounted for the dependence of Qdrop on pH, allowing recovery of the acid-base equilibrium constants and the density of adsorption sites. The model was modified to account for ionic strength effects through activity factors. The surface conductivity, wettability, and friction coefficients were strongly modified by the additives. However, the observed trends are different from those observed in slide electrification, which better correlated with zeta potential determinations. This suggests that the interaction mechanisms among surface water, the considered additives, and the polymer, which are involved in slide electrification and the generation of zeta potential, are different from those associated with other surface processes involving surface water. Although additives are required for changing surface resistivity, friction coefficients, and wettability, the generation of sliding electrical charges in polyethylene is a spontaneous and highly effective process. For one specific additive, a simultaneous decrease in friction coefficients, zeta potential, and Qdrop was observed, assigned to the blockade of hydroxide adsorption sites and water repulsion by the compound.

Investigation of thermal, acoustic, mechanical, and radiation shielding performance of waste and natural fibers

It is crucial to address two pressing global issues, energy shortage and environmental pollution, when producing building insulation materials. Using waste and natural fiber groups can be part of the solution. The insulation material was produced using pumpkin fiber, chicken fiber, cotton waste, vermiculite, and epoxy as binders. The samples were tested for thermal conductivity coefficient, ultrasonic sound transmission rate, density, water absorption rate, compressive and bending strength, and fire resistance at temperatures of 75, 100, 125, and 150C. The samples produced using natural and waste materials yielded a thermal conductivity value of 0.041 W/mK, an ultrasonic sound transmission speed of 0.25 km/s, a compressive strength value of 1.57 MPa, and bending strength values of 0.91 MPa. It has been clearly demonstrated that, with its low volume loss, it can serve as an alternative to the EPS-XPS types available in the market. Furthermore, the linear attenuation coefficients (LAC) were examined to obtain radiation shielding properties of the samples at 1173 and 133 keV energies using a 60Co gamma source. Also, LAC values determined between 0,1167 ± 0,0452 cm−1-0,2315 ± 0,0065 cm−1 for 1173 keV and 0,1042 ± 0,0488 cm−1 - 0,2141 ± 0,0062 cm−1 for 1333 keV. Accordingly, it has been revealed that waste compositions are effective in protecting against radiation.

Effect of hydroxylated boron nitride and boron nitride nanosheets on the properties of doped organosilicone rubber composites

As the electronic industry develops rapidly, the miniaturisation, integration and multifunctionality of electronic devices have resulted in a dramatic increase in power density, and the heat dispersal of electronic devices has attracted much attention. In this work, hydroxylated hexagonal boron nitride (BN-H) was obtained by hot alkali treatment, and boron nitride nanosheets (BNNS) with a thickness of about 4 nm were obtained by boric acid-assisted ball milling stripping. The effects of different types of fillers as well as filler contents on the thermally conductive and mechanical performance of organosilicon composites were also compared. Notably, when BN-H and BNNS thermally conductive fillers were added at 12 wt%, the thermally conductive coefficients of the composites were 0.4831 W·m−1·K−1 and 0.7131 W·m−1 K−1, respectively, which were 183% and 318% of higher than that for the pure silicone rubber (SR, with a thermally conductive coefficient of 0.1706 W·m−1·K−1). In addition, in respect of mechanical performance, the tensile strengths of SR/BN-H and SR/BNNS composites with a filling level of 12 wt% were 3.59 MPa and 3.89 MPa, respectively, and the storage moduli were 4501 MPa and 4583 MPa, respectively, which were improved to a certain extent compared with pure SR. The present work provides an effective way to develop organosilicone rubber composites with good thermal conductivity and mechanical properties by boric acid assisted ball milling to strip boron nitride in the field of electronics packages.

Effect of filer content on the thermal characteristics of underfill materials for Ball-Grid-Array component package

High-density integration and fast processing speed in the semiconductor industry have increased heat generation in electronic devices. Underfill materials, known for their high thermal conductivity and low coefficient of thermal expansion (CTE), offer a potential solution to dissipate heat and improve device reliability. In this study, we investigate the effect of filler content on the thermal reliability of underfill materials for ball grid array (BGA) component packaging. Mainly, we investigate the thermal conductivity, CTE, and mechanical properties of different filler contents of Al2O3 and Al2O3–BN hybrid underfills to facilitate heat dissipation and improve device reliability. The thermal conductivity of the underfill materials was evaluated by measuring the surface temperatures of underfill molded flip-chip light-emitting diodes (FCLEDs). The mechanical properties and thermo-mechanical reliability of the underfill materials were evaluated via a three-point bending test of the underfill packaged BGA components after the thermal shock test. The results showed that optimizing underfill properties based on specific application environments is crucial for obtaining enhanced thermal reliability and mechanical properties of underfill packaged BGA components.

Structural and optoelectronic study of MgLiX3 (X= Cl, Br, and I) halide perovskites: A DFT approach

This article presents in-depth information on the structural and optoelectronic properties of MgLiX3 (X = Cl, Br, and I) perovskites, and it suggests that MgLiX3 perovskites are promising materials for use in a variety of optoelectronic gadgets. The structural and optoelectronic properties of the compounds are determined utilizing first-principles calculations, with the density functional theory applied through the WIEN2k code. The structural stability was verified by computing the formation energy and binding energy. This study investigated the behavior of electronic conductivity and determined the bandgap values by employing TB-mBJ, which are 3.354 eV (MgLiCl3), 1.728 eV (MgLiBr3), and 0.067 eV (MgLiI3). Furthermore, optical properties such as absorption coefficient, reflectivity, conductivity, loss function, dielectric function, refractive index, and extinction coefficient were calculated and analyzed. In the visible range, MgLiBr3 and MgLiI3 exhibit their primary highest peaks of the absorption coefficient, which are 8.8 × 104 cm−1 for MgLiBr3 and 7.7 × 104 cm−1 for MgLiI3. On the other hand, MgLiCl3 demonstrates its initial highest peaks in the UV range, that is, 9 × 104 cm−1. The findings indicate that among the compounds studied, MgLiBr3 shows promise as a candidate for manufacturing solar cell devices based on the SQ limit, bandgap for typical perovskites (within 0.8–2.2 eV), and absorption in the visible range. MgLiCl3 is suitable for manufacturing several optoelectronic devices, such as laser diodes (LDs) and UV sensors due to having a high absorption coefficient in the ultraviolet region. With its low energy bandgap and high absorption coefficient in the IR to VR regions, MgLiI3 is well-suited for manufacturing photodetectors, LEDs, and other optoelectronic devices.