Perovskite Compounds Research Articles

Solution ALD Processing of Halide Perovskite Thin Films Yields Superior Functional Quality and Stability Than Classical Processing

The range of materials accessible by classical ALD is limited by the volatility requirement applied to the precursors. However, solution ALD (sALD) transfers the self-limiting surface reaction principle of ALD into the solution processing realm and allows for the same level of control in the deposition of ionic or molecular solids, such as polymers, metal-organic frameworks, and halide perovskites, which cannot be delivered from the gas phase.We have developed an sALD procedure for the direct deposition of the prototypical halide perovskite compound, methylammonium triiodoplumbate(IV), (H3CNH3)(PbI3), also referred to as methylammonium lead iodide or MAPI. The process saturates upon dosage variation to a self-limiting growth rate. The material is obtained in crystalline and highly pure, stoichiometric form at room temperature. All analytical techniques confer to indicate the absence of any lead iodide trace. The MAPI layers generated by sALD can be integrated into planar heterojunction stacks and yield functional solar cells.The direct comparison of films of several thickness values prepared in pairs by sALD and by a state-of-the-art spin-coating method shows that the sALD films always overperform their spin-coated counterparts both in terms of charge carrier lifetimes and in terms of stability towards decomposition under thermal, radiative or vacuum stress.Thus, experimental atomic-level control of solution-processed semiconductors is accessible for the first time. It can now be applied to the accurate investigation of halide perovskite photophysics and photochemistry fundamentals as they pertain to transport and interface phenomena.

Structural, dielectric, magnetic, optical, and electrical properties of double‐perovskite Sr1.5Mn0.5Fe0.5Hf1.5O6 oxides

AbstractHalf‐metallic ferromagnets (HMFs) exhibit semiconductor behavior for one spin projection and metal characteristics for the other, which have promising applications in spintronics. It is a great challengeable for HMFs to have wide spin energy gap, large saturation magnetization (MS), and high Curie temperature (TC) simultaneously. Here, we report the Sr1.5Mn0.5Fe0.5Hf1.5O6 (SMFHO) double perovskite compounds synthesized by solid‐state reaction and display a magnetic TC up to 804 K due to the strong Mn3+(↑)Fe3+(↑) spin interactions, which is the reported record in perovskite‐type HMFs so far. The measured MS value at 300 K was 4.87 μB/f.u., and it further increased up to 6.09 μB/f.u. at 2 K. The SMFHO powders exhibited butterfly‐shaped magnetoresistance (MR)–H curve at 2 K, and the MR (2 K, 7 T) value was measured as −3.86% due to the intergranular magnetic tunneling effect. Variation of the resistivity of the SMFHO ceramics versus temperature exhibits a semiconductor behavior, and the electrical transport properties of the SMFHO ceramics are well studied by Mott's range jump model, thermally activated semiconductor conductance model and small polaron jumping model, respectively. The optical absorption spectrum of the SMFHO powders demonstrates an indirect optical bandgap of 3.56 eV. Our present work demonstrates the intriguing properties of the SMFHO oxides where high TC, wide energy gap, and large MS value are preserved at the same time, which open the way to their promising applications in advanced spintronic devices at or beyond room temperature.

Advancing photovoltaics and optoelectronics: Exploring the superior performance of lead-free halide perovskites

One of the emerging directions that has greatly advanced the fields of photovoltaics and optoelectronics is the development of lead-free inorganic halide perovskites. In this study, ab-initio methods were employed to forecast the structural, electronic, and optical behavior of the perovskite materials Cs2Cu+Al3+X6 (where X represents Cl or Br). The analyses conducted have revealed the exceptional structural characteristics of these compounds. The electronic band structure and density of states were computed using the PBE method with the mBJ potential. The direct bandgaps of Cs2CuAlCl6 and Cs2CuAlBr6 were determined to be 1.35 eV and 0.93 eV, respectively. This suitable electrical bandgap results in high visible-light absorption. As a result, the optical characteristics exhibit a significant absorption coefficient (α(ω)≈1.1×105cm−1 for Cs2CuAlBr6 and 0.77 ×105cm−1 for Cs2CuAlCl6), substantial conductivity, and negligible reflectivity (R(ω) < 10%). These attributes render Cs2CuAlCl6 and Cs2CuAlBr6 semiconductors highly appealing for optoelectronic applications. The maximum spectral light conversion efficiency under AM1.5G solar irradiation was assessed by altering the thickness of the structures. The results reveal that the chlorinated perovskite achieves a slightly higher efficiency of 32.72%, whereas the brominated perovskite reaches an efficiency of 29.31%. Despite their remarkably advantageous bandgaps, limited reflectivity, and impressive efficiency, environmentally friendly halide perovskite compounds hold promise as renewable energy conversion materials. This suggests the potential for substantial enhancements in solar cell performance. Furthermore, employing the finite element (FE) method, we performed calculations to assess carrier generation within a specially engineered solar cell structure comprising an environmentally friendly multilayer (CH3NH3SnI3 and Cs2CuAlX6). Our discoveries unveiled an exceptionally elevated total generation rate at the interfaces between CH3NH3SnI3 and Cs2CuAlX6, reaching approximately 2.5 × 1029 m−3/s. These findings offer novel perspectives that contribute to the research community and hold the potential to advance future solar cell systems.

Magnitnye svoystva dvoynogo perovskita Sr2CrNbO6

A double perovskite Sr2CrNbO6 powder compound was studied by using X-ray diffraction, AC and DC magnetization, and ESR measurements. Two transitions in antiferromagnetically ordered regimes were observed through magnetization measurements at T = 5 and 2 K and were confirmed by the linear dependence of the magnetization on the applied magnetic field at these temperatures, approximations of the temperature dependence of the ESR linewidth, and AC magnetization. The zero field cooling curve was approximated by Bonner–Fisher law for quasi one dimensional chain with the exchange integral J/kB = 1 K between chromium spins. An approximation of linear part of magnetic susceptibility temperature dependence was performed using Curie–Weiss law. To describe the obtained effective moment μeff = 3.577μB, the presence Cr3+ and Cr4+ ions is estimated at a respective ratio about 0.8 : 0.2.

Growth and Dispersion Control of SnO2 Nanocrystals Employing an Amino Acid Ester Hydrochloride in Solution Synthesis: Microstructures and Photovoltaic Applications.

Tin oxide (SnO2) is a technologically important semiconductor with versatile applications. In particular, attention is being paid to nanostructured SnO2 materials for use as a part of the constituents in perovskite solar cells (PSCs), an emerging renewable energy technology. This is mainly because SnO2 has high electron mobility, making it favorable for use in the electron transport layer (ETL) in these devices, in which SnO2 thin films play a role in extracting electrons from the adjacent light-absorber, i.e., lead halide perovskite compounds. Investigation of SnO2 solution synthesis under diverse reaction conditions is crucial in order to lay the foundation for the cost-effective production of PSCs. This research focuses on the facile catalyst-free synthesis of single-nanometer-scale SnO2 nanocrystals employing an aromatic organic ligand (as the structure-directing agent) and Sn(IV) salt in an aqueous solution. Most notably, the use of an aromatic amino acid ester hydrochloride salt-i.e., phenylalanine methyl ester hydrochloride (denoted as L hereafter)-allowed us to obtain an aqueous precursor solution containing a higher concentration of ligand L, in addition to facilitating the growth of SnO2 nanoparticles as small as 3 nm with a narrow size distribution, which were analyzed by means of high-resolution transmission electron microscopy (HR-TEM). Moreover, the nanoparticles were proved to be crystallized and uniformly dispersed in the reaction mixture. The environmentally benign, ethanol-based SnO2 nanofluids stabilized with the capping agent L for the Sn(IV) ions were also successfully obtained and spin-coated to produce a SnO2 nanoparticle film to serve as an ETL for PSCs. Several SnO2 ETLs that were created by varying the temperature of nanoparticle synthesis were examined to gain insight into the performance of PSCs. It is thought that reaction conditions that utilize high concentrations of ligand L to control the growth and dispersion of SnO2 nanoparticles could serve as useful criteria for designing SnO2 ETLs, since hydrochloride salt L can offer significant potential as a functional compound by controlling the microstructures of individual SnO2 nanoparticles and the self-assembly process to form nanostructured SnO2 thin films.

The semiconductive antimony and bismuth halide organic-inorganic perovskite compounds with the reversible phase transition

Metal halide organic-inorganic hybrid perovskite is a kind of rapid development of semiconductors but its major development has been concentrated in lead-based perovskites. Here we report two zero-dimensional non-lead halide perovskites [3-FPEA]3(SbCl4)Cl2 (1) and [3-FPEA]4(BiI6)I (2) (3-FPEA = 3-fluorophenethylamine) with the reversible phase transitions. The differential scanning calorimetry (DSC) and UV-vis absorption measurements of 1 and 2 revealed that the phase transition temperatures are 350 K (1) and 335 K (2), the bandgaps are 3.53 eV (1) and 2.14 eV (2), respectively. The room temperature X-ray single crystal diffraction showed the cation [3-FPEA]+ in 1 and 2 proceeds a twofold disorder, and the anions in 1 are a dimer [Sb2Cl10] constructed with [SbCl6] octahedra by sharing the Cl···Cl edge, and the anions in 2 are the discrete [BiI6] octahedron. This study can provide an effective molecular design strategy for exploring and investigating non-lead-based halide perovskite semiconductive phase change materials.

Electronic and Mechanical Properties of High-Spin-Polarized Perovskite Compounds Cs2XYF6 (X = K, Ti and Tl, Y=Fe and V)

Electronic and Mechanical Properties of High-Spin-Polarized Perovskite Compounds Cs2XYF6 (X = K, Ti and Tl, Y=Fe and V)

Oxide-Halide Perovskite Composites for Simultaneous Recycling of Lead Zirconate Titanate Piezoceramics and Methylammonium Lead Iodide Solar Cells.

Global concerns over energy availability and the environment impose an urgent requirement for sustainable manufacturing, usage, and disposal of electronic components. Piezoelectric and photovoltaic components are being extensively used. They contain the hazardous element, Pb (e.g., in widely used and researched Pb(Zr,Ti)O3 and halide perovskites), but they are not being properly recycled or reused. This work demonstrates the fabrication of upside-down composite sensor materials using crushed ceramic particles recycled from broken piezoceramics, polycrystalline halide perovskite powder collected from waste dye-sensitized solar cells, and crystal particles of a Cd-based perovskite composition, C6H5N(CH3)3CdBr3 xCl3(1- x ). The piezoceramic and halide perovskite particles are used as filler and binder, respectively, to show a proof of concept for the chemical and microstructural compatibility between the oxide and halide perovskite compounds while being recycled simultaneously. Production of the recycled and reusable materials requires only a marginal energy budget while achieving a very high material densification of >92%, as well as a 40% higher piezoelectric voltage coefficient, i.e., better sensing capability, than the pristine piezoceramics. This work thus offers an energy- and environmentally friendly approach to the recycling of hazardous elements as well as giving a second life to waste piezoelectric and photovoltaic components.

Mechanical, magneto-electronic and thermoelectric properties of Ba2MgReO6 and Ba2YMoO6 based cubic double perovskites: an ab initio study

We report an analysis of the structural, electronic, mechanical, and thermoelectric properties of oxide double perovskite structures, specifically the compounds Ba2MgReO6 and Ba2YMoO6. Our study employs first-principles density functional theory (DFT) as the investigative methodology. The electronic attributes of the examined compounds are explained by investigating their energy bands, as well as the total and partial density of states. The computational evaluation of the electronic band structure reveals that both compounds exhibit an indirect band gap semiconductor behavior in the spin-down channel, while demonstrating metallic properties in the spin-up channel. The magnetic attributes indicate a ferromagnetic nature, thus categorizing some double perovskite compounds as materials displaying half-metallic ferromagnetism (HM-FM) in addition to some other properties such as metallic and semiconductor in paramagnetic or antiferromagnetic states. The outcomes derived from the analysis of elastic constants confirm the mechanical robustness of the studied double perovskite compounds. Notably, the computed data for bulk modulus (B), shear modulus (G), and Young’s modulus (E) for Ba2MgReO6 surpass those of Ba2YMoO6. The calculated ratio of Bulk to shear modulus (B/G) indicates that both compounds possess ductile characteristics, rendering them suitable for device fabrication. Furthermore, both compounds display outstanding electronic and elastic properties, positioning them as promising contenders for integration within mechanical and spintronic devices. Finally, we investigate into the thermoelectric potential by evaluating parameters such as the Seebeck coefficient, electrical conductivity, thermal conductivity, figure of merit, and power factor. This assessment is conducted using the semiclassical Boltzmann theory and the constant relaxation time approximation, implemented through the BoltzTraP code. The results indicate that the investigated double perovskite oxides hold promise for utilization in thermoelectric applications.

Accelerating stability of ABX3 perovskites analysis with machine learning

Perovskites have been widely utilized in the fields of photoelectrochemical (PEC) and photovoltaic (PV) due to their exceptional characteristics. However, the search for stable perovskite materials among thousands of perovskite materials still poses a significant challenge. In this study, we developed an optimal model for predicting the thermodynamic stability of perovskites using machine learning (ML) based on a dataset of 2877 ABX3 (X=O、F、Cl、Br、I) perovskites. Both four classification and four regression ML algorithms were employed and evaluated using the five-fold cross-validation approach. For classification models to distinguish stable perovskites, the Gradient Boosting Classification (GBC) exhibits the highest accuracy and AUC values of 0.872 and 0.939, respectively. For regression models to predict Ehull values, the eXtreme Gradient Boosting Regression (XGBR) shows the best performance, with RMSE of 0.108 and R2 of 0.93. Furthermore, further model validation suggests that combining both models can obtain a more accurate predictions on the perovskite stability. Subsequently, analysis of hidden structure-properties trends reveals a strong dependence of perovskite stability on the elements occupying the A-site. Finally, 23 and 18 stable perovskite compounds with suitable bandgap for PEC and PV applications were also screened, respectively. Our research demonstrates the enormous potential of ML in accelerating the analysis of stability in ABX3 perovskites.

Cs2TlRhX6 (X = Cl, Br, I): promising halide double perovskites for efficient energy harvesting in photovoltaic and thermoelectric applications

The majority of halide double perovskites, particularly chlorides and bromides, possess large band gaps. However, we have identified a composition of halide double perovskites with a narrow band gap, making them ideal for energy harvesting purposes. First-principle methods are employed to compute the structural, electronic, mechanical, optical, and thermoelectric properties of Cs2TlRhX6 (X= Cl, Br, I). The stability of the cubic perovskite compounds is confirmed through the formation energy, the Goldschmidt tolerance factor, and the elastic constant. The optical bandgaps of all the compositions are determined through the TBmBJ potential. The ductile nature of the present compounds is verified by the values of Pugh’s ratio and Cauchy’s pressure. The optical properties are investigated to check the availability of the materials for harvesting solar energy. Temperature-dependent parameters including electrical conductivity, see-beck coefficient, power factor, and figure of merit also have been computed for thermoelectric applications. All the explored characteristics of the double perovskites under study have been discussed briefly on the basis of interesting and informative Physics behind the observed results.

Guided Search to Self‐Healing in Semiconductors

AbstractSelf‐healing (SH) of (opto)electronic material damage can have a huge impact on resource sustainability. The rising interest in halide perovskite (HaP) compounds over the past decade is due to their excellent semiconducting properties for crystals and films, even if made by low‐temperature solution‐based processing. Direct proof of self‐healing in Pb‐based HaPs is demonstrated through photoluminescence recovery from photodamage, fracture healing and their use as high‐energy radiation and particle detectors. Here, the question of how to find additional semiconducting materials exhibiting SH, in particular lead‐free ones is addressed. Applying a data‐mining approach to identify semiconductors with favorable mechanical and thermal properties, for which Pb HaPs are clear outliers, it is found that the Cs2AuIAuIIIX6, (X = I, Br, Cl) family, which is synthesized and tested for SH. This is the first demonstration of self‐healing of Pb‐free inorganic HaP thin films, by photoluminescence recovery.

Studies of Structural, Optical, and Electrical Properties of Eco‐Friendly Complex Ferroelectrics: BaTiO3–Bi0.5Na0.5TiO3

Some lead‐free complex compounds containing the two perovskite compounds BaTiO3 and Bi0.5Na0.5TiO3 of chemical composition (Ba1–xBix/2Nax/2)TiO3 (x = 0, 0.05, 0.1, 0.15) are fabricated using a cost‐effective mixed oxide method. Synthesis and characterization (electrical, ferroelectric, and optical) of the above‐defined complex ferroelectrics are reported in this article. Analysis of the X‐ray diffraction data/pattern reveals the formation of phase pure compounds with tetragonal symmetry. Determination of particle size is done using the Scherrer formula. A morphology study of sintered (at 1100 °C) pellets indicates that average grain size decreases with an increase in Bi/Na content of Bi0.5Na0.5TiO3. Studies of Fourier transform infrared spectroscopy and ultraviolet–visible–near‐infrared spectroscopy reveal the type of chemical bonds present in the materials. The energy bandgaps of the compounds are found to be suitable for optical device applications. The frequency and temperature dependence of the dielectric study reveals that the dielectric constant increases and loss tangent decreases with an increase in Bi/Na content of Bi0.5Na0.5TiO3. The analysis of the I–V plot and the field‐dependent polarization (P–E hysteresis loop) provide the low leakage current and existence of ferroelectricity at room temperature, respectively.

First-principles calculations to investigate structural, elastic, thermodynamic, electronic, and optical properties of AgXCl3 (X = Fe, Co & Mn)

To enable the development of better-integrated devices, a large number of perovskite compounds with a variety of attributes can be developed while keeping their structural identity. We conducted our research to examine the structural, electrical, and optical characteristics of AgXCl3 (X = Fe, Co, and Mn) compounds. The AgXCl3 perovskite structure was improved through the use of DFT simulations that were implemented within the Cambridge Serial Total Energy (CASTEP) package. Because the value of the tolerance factor does not fit the circumstance, the AgCoCl3 structure is not a perfect perovskite structure. Structures made of AgCoCl3 and AgMnCl3 are ductile whereas AgFeCl3 structure is brittle. Electronic properties are observed using HSE06 functional. While both the AgCoCl3 and AgMnCl3 structures exhibit half-metallicity, the AgFeCl3 structure shows metallicity. The conductivity and absorption coefficients for both constructions peak in the ultra-violet range and decrease as the energy level increases.

Structural, elastic, mechanical, electronic, and magnetic properties of In2NbX6 (X = Cl, Br) variant perovskites

AbstractThis article is about the study of structural, elastic, mechanical, electronic, and magnetic properties of two variant perovskites In2NbX6 (X = Cl, Br) using density functional theory. To the best of our information all calculations were carried out for the first time. The results established the cubic state stability of the present compounds in the FM phase. The thermodynamic and perovskites phase stabilities are respectively confirmed from negative values of formation energies and tolerance factor. The calculated elastic constants C11, C12, and C44 confirmed the mechanical stability of In2NbX6 compounds. The mechanical properties confirmed ductile nature of In2NbCl6 and brittle nature of In2NbBr6. The electronic properties showed that these compounds were metallic in spin up state and semiconductor in spin down state. The magnetic moments were calculated as 1 μB for both the compounds majorly associated with the Nb atom. The spin dependent electrical conductivity was calculated via BoltzTrap code. Besides half metallic nature, high spin dependent electrical conductivities reveals that In2NbX6 variant perovskites compounds are suitable for spintronic applications.

Studies of structural, dielectric, electrical, and optical properties of a multi-doped novel complex perovskite (Bi1/2Na1/2)(Fe1/3Mn1/3W1/3)O3 ceramic for opto-electronic application

(Bi1/2Na1/2)(Fe1/3Mn1/3W1/3)O3 is a new complex perovskite compound synthesized by a solid-state method. A preliminary structural study using the X-ray diffraction (XRD) pattern shows the monoclinic symmetry of the material. The scanning electron microscope (SEM) micrograph shows the dense microstructure or morphology of rectangular shape grains of different dimensions. The purity and elemental composition of the compound were obtained by energy dispersive X-ray (EDX and EDS) spectrum. The analysis of frequency and temperature-dependent relative dielectric constant (εr) impedance and ac conductivity (σac) predict the presence of Maxwell-Wagner type of dielectric dispersion and thermally activated relaxation mechanism. In-depth analysis of impedance and associated factors reveals that they are substantially dependent on temperature and have a significant link with their microstructures. Similar to semiconductors, the nature of impedance spectra displays a negative temperature coefficient of resistance behavior. The electric polarization hysteresis loop shows the ferroelectric behavior and explores the possible applications. The band gap (Eg) is found to be 2.40 eV using the UV-visible spectrum, appropriate for solar and optoelectronic applications. The value of super-capacitance is 58.96 F/g, applicable for an electrode material supercapacitor application. The behavior of leakage currents has also been investigated and found that conduction has been identified as a space-charge conduction mechanism. We are very interested in designing and manufacturing novel dielectric ceramics because of the rising need for the miniaturization of electronic components and the flexibility of applications. Sensors, actuators, transducers, and capacitors are among the most prevalent applications of such types of materials.

DFT + U study of the structural, electronic and magnetic properties in the EuCoO3, EuFeO3, and EuCo0.5Fe0.5O3 type perovskite compounds

The study of the interactions between rare-earth elements and transition metals plays a crucial role in understanding the diverse magnetic states observed in systems with ABO3 perovskite structure. Exploring their behavior and the impact on their physical properties has such a significant interest, especially considering their potential applications across various technological sectors. In this research, we investigated the structural, electronic, and magnetic properties of three systems EuCoO3 (ECO), EuFeO3 (EFO), and EuCo0.5Fe0.5O3 (ECFO). We used the density functional theory based on the Hubbard model (DFT + U) approach to accomplish this. Our findings reveal that the ECO system has a bandgap of 1.052 eV for the spin down channel, while the spin up channel exhibits band gap of 1.066 eV, while the EFO system exhibits a slightly smaller bandgap of 0.958 eV. On the other hand, the ECFO system displays a bandgap value of approximately 0.961 eV for the spin-up channel and 1.6 eV for the spin-down channel. Furthermore, we observed an antiferromagnetic behavior in the EFO system, whereas the ECO and ECFO systems exhibit ferromagnetic behavior. These results provide insight into the distinct magnetic properties of these materials and contribute to our understanding of their potential applications as functional devices in various technological fields.

An in-depth analysis of how strain impacts the electronic, optical, and output performance of the Ca3NI3 novel inorganic halide perovskite

The incredible optical, structural, and electronic behaviors of inorganic type perovskite compounds have recently attracted considerable interest in the area of solar innovation. This study thoroughly investigated how it affects both tensile and compressive strain on the physical, optical, as well as electronic behaviors that exist in the cubic inorganic Ca3NI3 perovskite using FP-DFT, or first-principles density functional theory. The planar structure of the unstrained Ca3NI3 molecule at the location revealed a direct bandgap of 1.077 eV/1.61 eV using the PBE/HSE technique. The bandgap of the Ca3NI3 perovskite was reduced to 0.827 eV by taking into account the impact of spin-orbit coupling (SOC). Additionally, the bandgap of the framework showed a tendency to decrease under compressive pressure (0.932 eV in −4% strain) and slightly increase under tensile strain (1.187 eV in +4 % strain). According to an analysis of the band characteristics, visible light can be significantly absorbed by the substance as shown by optical parameters like absorption coefficients, reflectivity, dielectric functions, and electron loss functions. The static dielectric constant, ε1(0) of Ca3NI3 is 6.96, the location of the initial critical point in, ɛ2(ω) is 1.07 eV, the energy range of the large absorption peak is 7.2–7.6 eV, peak location of loss function is 8.7–9.3 eV and reflectivity at 0 eV is 4.8. The Ca3NI3 dielectric constant spikes shifted to lower photon energy as a result of a redshift brought on by an increase in compressive strain. On the other hand, as tensile strain increased, the material showed a blue shift, resulting in an increase in photon energy. Finally, using the SCAPS-1D simulator, the photovoltaic (PV) performance of novel Ca3NI3 absorber-based cell architectures with SnS2 as the Electron Transport Layer (ETL) was thoroughly examined under varied compressive and tensile strain. The greatest power conversion efficiency (PCE) was found to be 31.35 % with JSC of 39.43 mA/cm2, FF of 85.47 %, VOC of 0.9301 V for maximum 4 % tensile strain. These findings suggest that the Ca3NI3 perovskite may be suitable for solar cell applications including energy production and light management in near future.

First-Principles Calculations of Novel Lead-Free X2GeSnI6 (X = Rb, Cs) Double Perovskite Compounds for Optoelectronic and Energy Exploitations

First-Principles Calculations of Novel Lead-Free X2GeSnI6 (X = Rb, Cs) Double Perovskite Compounds for Optoelectronic and Energy Exploitations

Vibrational and transport phenomenon in Cs2CdZnCl6 double perovskite: A DFT study

This study aims to study of physical parameters of the Cs2CdZnCl6 double perovskite compound implementing a full-potential linearized augmented plane wave (FP-LAPW) technique and Boltzmann transport equation within the framework of density functional theory (DFT) as carried out in the WIEN2k code. The Birch Murnaghan equation of state (EOS) and the generalized gradient approximation (GGA) were both used in the structural analysis, resulting in the stable phase for Cs2CdZnCl6 double perovskite. The compound is found to be semiconductor in nature with band gap of 3.971 eV. Strong hybridization between the Cd-3d and Zn-5d orbitals was seen in the DOS data, confirming the ionic character due to the relative abundances of the two states. Thermodynamic features have been computed for temperature ranges (0−1200K) and pressure ranges of around 0–30 GPa, In regard to thermoelectric properties, calculations have been made for temperature, chemical potential, and charge carrier concentrations. Positive values of the Seebeck coefficient characterize the p-type nature of Cs2CdZnCl6. The highest Seebeck coefficient ever recorded was 235.41 mV/K at 130 K. According to calculations, the maximum ZT value at 600 K is 0.65, which raises the possibility that Cs2CdZnCl6 is a high-performance thermoelectric material.