Thermoelectric Characteristics Research Articles

Exploring the physical properties of novel double perovskites A2InAsO6 (A=Sr, Ba) for renewable energy applications: Ab-initio calculations

Nowadays, double perovskites for renewable energy are emerging materials because of their interesting properties such as simple and stable crystal structure. In our study, we theoretically explored the optoelectronic along with mechanical and thermoelectric characteristics of A2InAsO6 (A = Sr, Ba) using density functional theory and semi-classical Boltzmann theory followed by WIEN2k code. The thermodynamic and structural stabilities are determined based on the cohesive energy, enthalpy of formation and tolerance factor. The ductile and brittle behaviour has been checked by Pugh's ratios. The measured values of narrow direct energy band gaps are 0.70 eV for Sr2InAsO6, and 0.18 eV for Ba2InAsO6 with TB-mBJ approximation. These compositions are potentially used in optoelectronic applications because their electronic characteristics are tuneable. In the energy range 0–12 eV, the compositions under consideration exhibit a single-peaked response while the replacement of cation Sr with Ba caused a shift in optical structures towards lower energies. These compositions are also suitable for thermoelectric systems as they possess high values of the figure of merits at room temperature and the measured values 0.049 eV for Sr2InAsO6, and 0.10 eV for Ba2InSbO6 are recorded.

Study of mechanical, optoelectronic, and thermoelectric characteristics of Be/Mg ions Based double perovskites A2FeH6 (A= Be, Mg) for hydrogen storage applications

This study addresses the hydrogen storage capabilities and mechanical, optoelectronic, and thermoelectric features of double perovskite hydrides A2FeH6 (A = Be, Mg). The structural aspects suggest the cubic symmetry of studied hydrides. The formation enthalpy value calculation has confirmed the structures' thermal stability. The gravimetric ratios of Be2FeH6 and Mg2FeH6 hydrides are 7.50 wt% and 5.43 wt%, respectively. The desorption temperatures are predicted to be 230.32 K and 208.67 K, respectively. The mechanical and thermophysical characteristics have been elaborated, which demonstrate mechanical stability, higher stiffness, ductile behavior, and higher temperature stability of both materials. The examined electronic properties have revealed band gap values of 2.89 and 3.08 eV, respectively. The optical properties have been assessed to predict the appropriateness of these hydrides for deployment in photovoltaic systems. The thermoelectric characteristics have been evaluated to examine the carrier transport mechanism and efficiency for converting heat into electricity. Finally, the investigated properties and hydrogen storage capacity of these compounds suggest that they are suitable for hydrogen storage and have the potential to play a key role in many energy generation applications.

Lead-Free Double Perovskites Rb2TlSbX6 (X=Cl, Br, and I) As an Emerging Aspirant for Solar Cells and Green Energy Applications

This study utilized the WIEN2k simulation program to examine the structural, mechanical, thermodynamic, optoelectronic, and thermoelectric characteristics of lead-free double perovskites Rb2TlSbX6 (X=Cl, Br, and I). The objective is to assess their potential contribution to next-generation photovoltaic and thermoelectric systems. The ab initio molecular dynamics (AIMD) has validated that materials are thermodynamically stable. Examining mechanical features confirms the mechanical stability and ductile characteristics of studied perovskites. Rb2TlSbCl6 exhibits superior flexibility and stiffness, whereas Rb2TlSbI6 demonstrates the highest level of anisotropy. The thermodynamic parameters confirm the thermal stability and stronger bonding at elevated pressure and temperature. The electronic features, determined by implementing the GGA-PBE and TB-mBJ functionals, indicate direct band gaps at the Γ- Γ position. The band gap ranges from 1.22 eV to 1.74 eV, 0.94 to 1.34 eV, and 0.81 eV to 1.15 eV for Rb2TlSbCl6, Rb2TlSbBr6, and Rb2TlSbI6, respectively. The analyzed optical characteristics reveal significant absorption and conductivity with decreased reflectance and optical loss between 0 and 6 eV. Rb2TlSbI6 has the greatest dielectric constant, which suggests a lower recombination rate of electron-hole pairs. The thermoelectric characteristics demonstrate a large figure of merit values of 0.78, 0.80, and 0.84 at room temperature. Therefore, these materials have the significant capability forsolar cell technology and may effectively convert thermal energy into usable electrical power.

Investigation of Opto-Electronic and Thermoelectric Characteristics of Halide Perovskite CdLiCl3 for Energy Conversion Applications at Different Pressure

Investigation of Opto-Electronic and Thermoelectric Characteristics of Halide Perovskite CdLiCl3 for Energy Conversion Applications at Different Pressure

Melt growth of crystalline α-SrSi2 by the vertical Bridgman method and its thermoelectric characteristics

As a candidate thermoelectric material operating in the low-temperature regime (room temperature to 473 K), we have examined α-SrSi2: a narrow bandgap semiconductor material, which is composed of environmentally benign elements. We are able to report the successful production of single-crystalline-like α-SrSi2 with clear semiconducting properties by melting synthesis, a thermodynamically stable and thermally equilibrium process that reduces unexpected process contamination and improves crystallinity.The crystals up to 20 × 20 × 5 mm3 have been obtained for a solid–liquid phase reaction temperature of 1308 K for 10 h with a growth rate averaging at 0.617 K/h in the temperature range from 1403 K to 1373 K. The band gap of this material was measured at 48 meV, which is higher than the values previously reported. The power factor was measured at 2.9 mW/mK2 at 300 K, which is the highest value ever reported for undoped α-SrSi2.Based on the experimental bandgap values, the hybrid functional was used to correct the first-principles calculation method, and the Seebeck coefficient obtained from the first-principles calculation was compared with experimental values. Which values showed good agreement with experimental values.

Effect of strain on thermoelectric properties of 2D SiH monolayer for solar cell and renewable energy applications: A First-Principles study

The structural, electrical, optical, and thermal characteristics of SiH monolayer were assessed using first-principles based calculations. The SiH monolayer is a semiconductor by nature and we found that the energy band gap remains zero by applying (-10%, -5%, -2%, 0%, 2%5%, 10%) different orders of strain into this material. The optical characteristics of SiH are examined for photon energies between 0 and 10 eV and electrical, thermal, Seebeck coefficient, and power factor against temperature (300˚ K 800˚ K) is reported. SiH monolayer has theoretical power conversion efficiencies up to 20%. SiH monolayer under consideration is appropriate for photovoltaic and optoelectronic applications, according to their electrical, optical, and thermoelectric characteristics.

Thermoelectric properties of zintl antimonite compound YbCd2-xZnxSb2 prepared under microwave solid-state irradiation

We herein introduce a microwave-assisted solid state technique to synthesize zintl compounds YbCd2-xZnxSb2 (0.0 ≤ x ≤ 2.0) in short time of 10 min by utilizing an active carbon as a susceptor material. Here, we report an energy-saving preparation route using a domestic microwave oven. A microwave susceptor material rapidly heats the elemental starting materials inside an evacuated quartz ampoule resulting in near single phase compounds. By studying the crystal structure using X-Ray diffraction (XRD) and SEM-EDS, the hexagonal crystal structures of the prepared samples were identified. Thermoelectric characterizations have been performed for all obtained samples and among them the compound YbCd1.6Zn0.4Sb2 is found as the best one because it has Seebeck coefficient of −22.68 μV/k, and power factor of 8.20 μWcm−1k−2 at 523 K with carrier concentration of 3.04 × 1021 cm−3 at 300 K.

A DFT study of the CaMg2As2 material for photovoltaic applications

The research focused on investigating the structural, elastic, electronic, optical, and thermoelectric characteristics of the CaMg2As2 compound. To inspect these properties, the density functional theory (DFT) method has been applied via the Wien2K code. The electronic analysis revealed that the CaMg2As2 compound demonstrates semiconductor behavior with an indirect band gap of 1.781 eV. Additionally, its elastic properties were examined, revealing a 1.980 % AVR, indicating a variation in elasticity depending on the direction of load or stress applied. We have also studied various optical properties of CaMg2As2, including the refractive index, extinction coefficient, electron energy loss, dielectric tensor, and optical conductivity. the absorption coefficient value is zero for energy levels below 2.60 eV, meaning there is no energy absorption by the material at lower energy levels. However, as the energy surpasses 2.60 eV, the absorption coefficient increases and shows multiple peaks. This signifies that as the incident radiation's energy increases, the material starts absorbing more energy at specific energy levels. In addition, one significant finding is that the thermal conductivity of the lattice (κL) in CaMg2As2 decreases exponentially as the temperature rises. This means that as the material gets hotter, its ability to conduct heat becomes less effective. In simple terms, the material becomes less efficient at transferring heat at higher temperatures. These findings suggest that CaMg2As2 has potential as a thermoelectric material with interesting properties that deserve further investigation.

First-principles quantum analysis of structural, optoelectronic, and thermophysical properties of Co/Ni doped ceria Ce1−xTmxO2 (Tm=Co, Ni) for solar cell applications

The properties of CeO2 thin films, such as their memory store capabilities, visual transparency, chemical and thermal durability, adjustable energy band topologies, and high oxygen storage capacity have captured the attention of scientists. The energy band dispersions for Ce1−xTmxO2 (Tm = Co, Ni; x = 12.5%) are calculated to get insight into the characteristics of the materials under investigation. The anticipated energy bandgaps for Ce1−xCoxO2 and Ce1−xNixO2 are 2.6 and 2.7 eV, respectively, in the spin ↑ channel. However, both compounds show metallic character in inspin ↓ channel. The phenomena of photon absorption/dispersion by the host materials can be elucidated using dielectric function εω of Ce1−xTmxO2 (Tm = Co, Ni; x = 12.5%). Significant photon absorption can be noted in UV and IR regions for Ce1−xTmxO2 (Tm = Co, Ni; x = 12.5%) in spin ↑ and spin ↓ channels, respectively. Ce1−xTmxO2 (Tm = Co, Ni; x = 12.5%) exhibits a minimal photon reflection, approximately 15%. Ce1−xNixO2 shows excellent thermoelectric characteristics as its ZT value is high (1.8 at 1000K) compared to Ce1−xCoxO2. Based on their thermodynamic properties, Ce1−xTmxO2 (Tm = Co, Ni; x = 12.5%) are thermodynamically stable compounds.

A first principles study of stability, electronic and thermoelectric characteristics of novel high temperature half- heusler alloys ScAgX (X=Si,Ge,Sn)

To meet the ever-increasing renewable energy demand Half- Heusler (HH) materials can be a potential candidate. Heusler materials are seeking popularity as efficient high-temperature thermoelectric materials. Here we systematically investigated the structural, electronic, mechanical and thermoelectric properties of novel HH compounds ScAgX (X = Si,Ge,Sn) in the framework of the first principles approach. These materials are found to be chemically, mechanically and dynamically stable. Born-Oppenheimer molecular dynamics simulations (BOMD) verify the thermal stability of these materials from 300 K to 1100 K. The semiconducting nature of these materials is confirmed by the electronic band structure. ScAgX (X = Si,Ge,Sn) have an indirect band gap of 0.37 eV, 0.42 eV and 0.38 eV respectively. A high value of Seebeck coefficient of 6351 μV/K, 6955 μV/K and 6558 μV/K has been obtained at room temperature. ScAgSi shows a high value of electrical conductivity (∼106 S/m) among these compounds at room temperature. The calculated value of the figure of merit (ZT) of ScAgX (X = Si,Ge,Sn) is 0.12, 0.08 and 0.16 at 1100 K respectively. Our present investigation shows that these materials can be a potential candidate for high-temperature thermoelectric power generation.

Investigation of structural, morphological, optical and electronic properties of Cu-doped PbS thin films: a comparative experimental and theoretical study

Thin film technology has emerged as a cornerstone in optoelectronics, enabling the fabrication of compact, lightweight devices with enhanced performance and efficiency through precise control of the nanoscale thicknesses of functional materials. The current study explores the impact of copper (Cu) doping (3.125%, 6.25%, and 12.5%) on lead (Pb) sites in PbS to examine the structural, morphological, electronic, optical, and thermoelectric characteristics, employing both experimental and theoretical approaches. Polycrystalline thin films of PbS are deposited by spin coating technique on glass substrates. The XRD study discloses the cubic crystal structure of pristine and Cu-doped PbS with nominal variation in d-spacing. Surface morphological investigations reveal that Cu-doping transforms the coffee beans like grains to nanoplates that significantly affect the surface homogeneity and porosity. The tuning of band structure in the visible range, 1.64–2.21 eV is witnessed in the band structure analysis. Moreover, the experimental results are complemented by a theoretical study using WIEN2k software. Theoretical study exhibits the direct bandgap nature and with the incorporation of Cu, it increases from 0.89 to 2.11 eV. The density of states spectra for Cu-doped PbS exhibits strong hybridization between p-states of Pb and S, and d-states of Cu. Optical findings demonstrate significant variations in the absorption spectrum, which result in modifications in the optical energy band gap and peculiar optical parameters of doped samples. At room temperature, the increase in electrical conductivity (σ/τ) from 0.2 × 1020 (Ω.m.s)−1 for PbS to 0.3 × 1020, 3.1 × 1020 and 7.8 × 1020 (Ω.m.s)−1, thermal conductivity from 0.25 × 1014 W m.K.s−1 to 0.30 × 1014, 2.4 × 1014 and 5.2 × 1014 W m.K.s−1 and decrease in Seebeck coefficient from 72 to 35, 13 and 8 μV/K with the inclusion of Cu up to 3.125, 6.25 and 12.5% offer the potential for advancing thermoelectric technology. This could lead to improved efficiency and practical utilization in energy harvesting and waste heat recovery.

Probing the Structural, Electronic, Thermodynamic, Optical, and thermoelectric features of Lead-Free double perovskites Na2ScAgZ6 (Z=Br, I) for green energy harvesting

In this study,weemployed density-functional theory (DFT) to investigate the structural, electrical, thermodynamic, optical, and thermoelectric characteristics ofNa2ScAgZ6 (Z=Br, I). The Goldschmidt tolerance factor (τ), formation energy, and Gibbs free energy values reveal a high level of thermodynamic and structural stability. Additionally, the thermodynamic stability of the explored double perovskites Na2ScAgZ6 (Z=Br, I) has been verified by employing ab initio finite temperature molecular dynamicssimulation. An indirect bandgap of 2.01 eV (Na2ScAgBr6)and 0.95 eV (Na2ScAgI6)is found using TB-mBJ approximation. This is an essential parameterfor photovoltaic applications. The bandgap values of thesecompounds show that they absorb the majority of radiation in the visible region; thereby substituting bromide withiodidecauses a decrease inthe bandgap. The current investigation aims to study the absorption of light energy, polarization, refractive index, and energyloss across the energy rangesfrom 0 to 6 eV. The dielectric constant has been looked at to identify the highest absorption of incident light in the visible area. The optical characteristics are suitable for use in photovoltaic appliances as the absorption takes place in the visible range. Using the BoltzTraP code, the thermoelectric properties are evaluated and found that the highest ZT values are 0.78 (Na2ScAgBr6)and 0.92 (Na2ScAgI6), respectively. This indicates that these materials can be viable alternatives for photovoltaic and thermoelectric devices.

Elastic-acoustic, optical and thermoelectric investigation of Cu6AsS5X (X= Br, I) for renewable energy applications

First-principles computations examine the structure, optoelectronic, elastic-acoustic, and thermoelectric characteristics of Cu6AsS5X (X = Br, I). The renowned Perdew – Burke – Ernzerhoff generalized gradient approximation (PBEsol–GGA) was employed to compute the physical and elastic parameters; however, the energy band structure of Cu6AsS5Br and Cu6AsS5I has been more precisely determined by employing the Trans and Blaha technique of the modified Becke-Johnson (TB–mBJ) potential. The lattice constants of Cu6AsS5Br and Cu6AsS5I in the cubic structure increase from 10.24 Å to 10.27 Å as a consequence of an increase in atomic number (ionic size). Several properties are extracted from the computed density of state (DOS) and band structure (BS). The computed values for the gap between the valence and conduction bands indicate that the compounds are semiconducting. These compounds' prominent absorption peaks in the UV energy range suggest that argyrodites can be utilized for optoelectronic (OE) devices operating in this spectral region. The cubic compounds (C11, C12, and C44) elastics constants, as well as different parameters like Kleinman's parameters ζ, Hardness (H), melting temperature (Tm), Lame's constant, Zener anisotropy (A), acoustic behavior and its isotropy, and Poisson ratios (ʋ) are calculated. Furthermore, the thermoelectric properties have been calculated using the BoltzTrap package integrated into WIEN2K. The positive Seebeck coefficient (S), increased electrical conductivity (σ) and low thermal conductivity (k) indicates p-type semiconductors. These compounds' greater Figure of merit (ZT) shows their potential candidacy for thermoelectric applications

Experimental and Modeling Study of Arc Fault Induced Thermal Runaway in Prismatic Lithium-Ion Batteries

With the widespread application of electrochemical energy storage technology, the safety issues of lithium-ion batteries have garnered significant attention. The issue of arc faults resulting from electrical failures is especially critical, as it can lead to catastrophic battery disasters. Therefore, this paper first established an arc testing platform and conducted experiments on top cover and body of prismatic lithium-ion batteries to analyze the thermoelectric characteristics between arc and battery. Under experimental conditions of 300 V and 15 A, it was found that arcs can induce thermal runaway in batteries. Subsequently, based on the experimental conditions, a mathematical model was established to induce thermal runaway in batteries through an equivalent method of arc heat source. By comparing the temperature curves of model and experiment, the RMSE of temperature at the center point of large surface was 5.09 °C (with a maximum temperature of 212 °C), indicating the accuracy of the model. This paper’s research on arc faults in battery systems revealed the evolution pattern and realized that arcs can trigger thermal runaway in batteries. The model for arc-triggered thermal runaway in batteries is highly accurate, capable of reducing the number of experiments, accelerating experimental progress, and is of significant importance for guiding the design of arc experiments about batteries.

Year-round performance evaluation of photovoltaic-thermal collector with nano-modified phase-change material for building application in an arid desert climate zone

This study provides a comprehensive analysis of the energetic and thermoelectric characteristics of a solar photovoltaic-thermal (PVT) collector equipped with a nano-modified phase-changing material (NPCM) for PV cooling. The operational effectiveness of the collector is evaluated using various parameters such as PV temperature, electrical and thermal powers, melting time, PCM liquid fraction, and PV cooling duration. These factors are meticulously examined under different operating conditions of solar irradiance, ambient air temperature, and the thickness of the NPCM layer. Hail, Saudi Arabia, a city known for its arid desert climate, is chosen as the geographic setting for the study. A numerical methodology based on finite volume discretization is used to solve the governing mathematical models. The year-round performance of the combined PVT and NPCM unit is systematically assessed in terms of monthly averages across the four seasons, considering varying NPCM layer thickness over different time frames. The results indicate that an NPCM with a nanoparticle volumetric concentration of 5% and an appropriately chosen NPCM layer thickness provides effective PV cooling, with cooling durations ranging from 54 to 305 min throughout the year. In terms of electrical performance, months with high solar irradiance yielded a greater power output, peaking at approximately 52.5 Watts, while the winter months exhibited the lowest output. The thermal performance followed a similar pattern, demonstrating the significant influence of solar irradiance on thermal efficiency, with peak outputs reaching up to 225 Watts during high solar intensity months.

Experimental and model analysis of the thermoelectric characteristics of serial arc in prismatic lithium‐ion batteries

AbstractAiming at the electrical safety problems of lithium‐ion battery system due to series arc fault, a finite element simulation model of square battery under series arc fault is established based on the magnetohydro‐dynamic equations. The arc voltages at different electrode spacings are analysed, and the electric field distribution, magnetic field distribution, arc temperature and flow velocity around the arc are investigated to determine the maximum values and locations of the electric field strength, magnetic density, arc temperature and flow velocity at the time of the arc fault. Then, on the basis of the series arc experimental platform, determine the value of the arc starting voltage and the critical power supply voltage that produces a stable arc, analyse the evolution of the arc burning time with different loop currents, the evolution of the arc of the separation gap, and then summarise the effect of the disaster on the battery. Finally, the errors of simulation and experimental arc voltage and battery surface temperature are analysed to verify the accuracy of the model.

Spin-polarized electronic, optical, and transport properties of novel Cs2XMoBr6 (X=Na, Li) HDPs: First-principles study

We explored the electronic, optical, and thermoelectric characteristics of novel Cs2XMoBr6 (X=Na, Li) halide-based double perovskites (HDPs) in their monoclinic phase using the density functional theory (DFT). The full-potential linearized augmented plane wave approach was used in the present work. The material Cs2NaMoBr6 was noticed as half-metallic as indicated by an indirect band gap semiconducting nature in the spin-down channel, and with a metallic nature in the spin-up channel. Similarly, the Cs2LiMoBr6 material also revealed a half-metallic nature with an indirect band gap semiconducting nature in spin-down mode and a metallic behavior in spin-up mode. The density of states analysis verifies the electronic behavior of these compounds. To determine the optical characteristics, the optical parameters such as the dielectric functions, the absorption coefficients, the refractivity, the energy loss function, and the reflectivity, have been described. The thermoelectric characteristics of the compounds along the temperature are calculated. It was confirmed that these materials possess extraordinary characteristics that would make them excellent options for influential electronic, optical, and thermoelectric, device applications.

Microwave solvothermal synthesis and HTHP sintering of CoSb3/rGO composites: In-situ synthesis and enhanced thermoelectric properties

The utilization of CoSb3-based thermoelectric materials is currently confined to aviation applications, primarily attributed to their elevated thermal conductivity (κ) values. The incorporation of a nanostructuring approach, coupled with the introduction of a secondary phase, has demonstrated efficacy in diminishing the thermal conductivity (κ) values of CoSb3 materials. Here, the CoSb3/reduced graphene oxide (CoSb3/rGO) composites are obtained by sintering the as-synthesized powders, which ultra-fast synthesized in situ via microwave solvothermal method, under the High-temperature and High-Pressure (HTHP) conditions. The influence of reduced graphene oxide (rGO) on the structural and thermoelectric characteristics of CoSb3 composites has been systematically explored. In this study, CoSb3 nanoparticles with an average size of ∼33 nm exhibit uniform distribution, being effectively anchored onto the 2D sheets of rGO. In this work, the lattice thermal conductivity of CoSb3/rGO composites decreased with the addition of rGO. Based on the Debye-Callaway model, we attribute this to the effective scattering of phonons by the interface formed between the CoSb3 nanocrystals and the lamellar rGO. As a result, the CoSb3/rGO composite, containing 2 wt% graphene, exhibits a significantly enhanced maximum thermoelectric figure of merit (ZT) value, reaching ∼0.325 at 700 K. This represents an impressive improvement of approximately 300 % compared to the ZT value of the graphene-free CoSb3 bulk counterpart, which is ∼0.106. This study demonstrates the microwave solvothermal synthesis and HTHP sintering are in favor for an efficient, economical, and controllable synthesis of CoSb3/rGO composites, which provides a novel strategy for securing better thermoelectric performance.

Thermoelectric Properties Regulated by Quantum Size Effects in Quasi-One-Dimensional γ-Graphdiyne Nanoribbons.

Using density functional theory combined with the first principles calculation method of non-equilibrium Green's function (NEGF-DFT), we studied the thermoelectric (TE) characteristics of one-dimensional γ-graphdiyne nanoribbons (γ-GDYNRs). The study found that the thermal conductivity of γ-GDYNRs has obvious anisotropy. At the same temperature and geometrical size, the lattice thermal conductivity of zigzag-edged γ-graphdiyne nanoribbons (γ-ZGDYNRs) is much lower than that of armchair-edged γ-graphdiyne nanoribbons (γ-AGDYNRs). We disclose the underlying mechanism for this intrinsic orientation. That is, γ-AGDYNRs have more phonon dispersion over the entire frequency range. Furthermore, the orientation dependence increases when the width of the γ-GDYNRs decreases. These excellent TE properties allow armchair-edged γ-graphdiyne nanoribbons with a planar width of 1.639 nm (γ-Z(2)GDYNRs) to have a higher power factor and lower thermal conductivity, ultimately resulting in a significantly higher TE conversion rate than other γ-GDYNR structures.

Structural, mechanical, electronic, magnetic, optical, and thermoelectric properties of a new equiatomic quaternary heusler compound FeZrCrZ (Z = Si, Ge, Sn): A first-principles investigation

In this investigation, we undertake an ab initio exploration of the structural, mechanical, electronic, magnetic, optical, and thermoelectric characteristics of equiatomic quaternary Heusler compounds (EQH), specifically FeZrCrZ (Z = Si, Ge, Sn). Our investigation involves the utilization of the full-potential linearized augmented plane wave method (FP-LAPW) in density functional theory (DFT) framework, employing the generalized gradient approximation (GGA). The findings reveal that the Y-type-I arrangement, demonstrating ferromagnetic alignment, emerges as the most thermodynamically favored configuration among all FeZrCrZ (Z = Si, Ge, and Sn) compounds. Computed values for formation energy substantiate the feasibility of experimental synthesis.Furthermore, we meticulously determine elastic constants, confirming the structural robustness of the quaternary compounds. Dynamic stability analysis reinforces their stability. Electronic property assessments unveil the semi-metallic nature of FeZrCrZ (Z = Si, Ge, and Sn) alloys, showcasing complete spin polarization at the Fermi energy (100 %), a minimal energy gap, and magnetic moments of 2 μB when Z = Si, Ge, and 4 μB when Z = Sn. Optical property calculations encompass complex refractive index, dielectric function, reflectivity, absorption coefficient, and optical conductivity, indicating potential suitability of these compounds for optoelectronic applications. Employing Boltzmann transport theory, we investigate the thermoelectric performance of the compounds concerning temperature, and chemical potential. Evaluation of the thermoelectric response underscores their viability as thermoelectric materials, linked to a substantial figure of merit, increased Seebeck coefficient, and diminished thermal conductivity. This study provides crucial theoretical insights for experimental researchers, offering valuable information for the synthesis and application of these compounds in spintronics, thermoelasticity, and optoelectronics.