eV Energy Research Articles

DFT assessment on the future prospects of inorganic lead-free halide double perovskites Cs2ABI6 (AB: GeZn, SnBe) for energy conversion technologies

In this study, we employed density functional theory (DFT) calculations to investigate the structural, elastic, electronic, optical, and thermoelectric properties of Cs2ABI6 (AB: GeZn, SnBe) halide double perovskites (HDPs). We employed the full-potential linear augmented plane-wave (FP-LAPW) method, incorporating the generalized gradient approximation (GGA) and Tran-Blaha modified Becke-Johnson (TB-mBJ) approach for the exchange-correlation potential. We found that the HDPs are stable in a cubic structure (space group Fm-3m), as indicated by phase stability analysis, formation energies, tolerance factor, and elastic constants. The compounds exhibits ductile behavior, as assessed by Poisson's and Pugh's ratios. The electronic band structures of Cs2GeZnI6 and Cs2SnBeI6 exhibit indirect band gaps (X-L) of 1.124 eV and 1.551 eV, respectively, as calculated using the TB-mBJ approximation. Optical spectra were evaluated over the 0–13 eV energy range, including the dielectric functions, extinction coefficient, electron energy loss, refractive index, optical conductivity, reflectivity, and absorption coefficient. Additionally, we calculated thermoelectric parameters across a range of chemical potentials and temperatures to assess their suitability for thermoelectric applications. Our results suggest that these compounds are highly promising candidates for both optoelectronic and thermoelectric devices.

Organic BODIPY based gels: Optical, electrochemical and self-assembly properties.

Two novel BODIPY dyes, BOC3 and BC12, were synthesized with variable alkyl chains at terminal amide functional units. BC12, featuring a longer alkyl chain (-C12H25), formed a gel compared to BOC3, which has a shorter alkyl chain (-CH2OCH3), due to supra molecular self-assembly in film. Both dyes exhibited absorption peaks around 530 nm in the visible region, with a red shift of about 30 nm in the film state, essential for organic electronic applications. Concentration variation studies revealed π-π stacking/aggregates in the solid state causing red shifts in absorption and emission. BC12 exhibited more significant red shifts in film compared to its solution state due to supra molecular self-assembly. Electronic structure analysis using density functional theories (BMK and O3LYP) showed better correlation with absorption using the O3LYP method. Both dyes displayed quasi-irreversible oxidation and reduction couples with suitable HOMO (5.46 eV) and LUMO (3.32 eV) energy levels for organic electronic applications. Transient photoluminescence studies indicated a longer lifetime for BC12 (5.28 ns) than BOC3 (4.50 ns), suggesting π-π aggregation and supra molecular self-assembly. BC12's gelation, attributed to its long alkyl chain and two-dimensional motifs of the BODIPY core, forms spherical-shaped nano networks.

Interaction Parameters of Some Polymers Used in Nuclear Power Plants with Ionizing Radiation, Produced Secondary Radiations and Radiation Damages

AbstractThe primary interactions of polypropylene (PP), poly(vinyl acetate) (PVA), ethylene‐vinyl acetate (EVA), polyvinyl chloride (PVC), polychloroprene (CR) and polyurethane (PUR) polymers preferred in the nuclear industry with gamma and neutron radiations, secondary radiations formed after neutron interactions and damages given to polymers by these ionizing radiations are investigated. The gamma interaction parameters Were determined in the photon energy range of 0.03‐20 MeV using WinXCOM, GEANT4 and FLUKA methods. Also, energy absorption and exposure buildup factors and Kerma parameters are calculated at different photon energies. To investigate the interactions of the studied polymers with neutron, the effective removal cross‐section for fast neutrons with theoretical and the partial neutron rates passing through the studied polymer at 4.5 MeV, 100 eV and 0.025 eV energies are determined with simulation codes. The numbers of secondary gamma‐rays and neutrons Were obtained with GEANT4. The Total Ionizing Dose and Displacements per Atom parameters are studied with the help of FLUKA simulation. It is observed that the interaction of PVC polymer with gamma radiation and PP polymer with neutron particles is higher than the others. The secondary radiation from PVC and CR is less. The PP, PVA, and EVA exhibit superior resistance to radiation damage.

Ellagic acid/Fe nanocomposite thin film with high power conversion efficiency for photovoltaic devices

This study synthesizes and characterizes an ellagic acid/Fe nanocomposite thin film ([Ellag-A/Fe.6H2O]NCTF) to enhance photovoltaic device efficiency, achieving a notable power conversion efficiency of 14.5%. Using FT-IR, TGA, XRD, SEM, and optical analyses, the nanocomposite's structural, thermal, and optical properties were investigated, revealing a polycrystalline structure with improved thermal stability over pure ellagic acid. Density Functional Theory (DFT) calculations show a large energy gap of 1.08 eV, indicating stability and high excitation energies. The combination of organic ellagic acid with iron nanoparticles makes ([Ellag-A/Fe.6H2O]NCTF a promising material for photovoltaic applications.

Detection of low-energy electrons with transition-edge sensors

We present the detection of electrons with kinetic energy in the 100 eV range with transition-edge sensors (TESs). This has been achieved with a (100×100)-μm2 Ti/Au bilayer TES, with a critical temperature of about 84 mK. The electrons are produced directly in the cryostat by an innovative cold source based on field emission from vertically aligned multiwall carbon nanotubes. We obtain a Gaussian energy resolution between 0.8 and 1.8 eV for fully absorbed electrons in the (90–101)eV energy range, which is found to be compatible with the resolution of this same device for photons in the same energy range. This work opens possibilities for high-precision energy measurements of low-energy electrons. Published by the American Physical Society 2024

A DFT study of physical properties of the double halide perovskite Cs2AgBiCl6 under strain effects

ABSTRACT The structural, electronic, optical and thermodynamic properties of the halide perovskite material Cs2AgBiCl6 have been investigated using the density functional theory (DFT) method. As a first step, the structural properties of Cs2AgBiCl6 were examined to determine an optimized lattice constant, which was then used to calculate other physical properties. Analysis of the electronic band structure reveals that Cs2AgBiCl6 exhibits semiconductor characteristics. Optical properties, in particular the refractive index, have been investigated in the 1–3 eV energy range, corresponding to the bandgap region of the material. In addition, thermodynamic properties were analyzed using the quasi-harmonic Debye model over a temperature range of 0–600 K and a pressure range of 0–8 GPa. It was found that the Debye temperature decreases with increasing temperature but increases with increasing pressure.

Amplifying energy storage and production efficiency: Utilizing BaS3: Ni2S3: Sb2S3 synthesized from dithiocarbamate precursors for enhanced and sustainable energy solutions

During this period of increasing energy use, the scientific community and energy stakeholders have been closely monitoring electrochemical energy storage. In an attempt to enhance the functionality of charge storage devices, diethyldithiocarbamate ligand is employed as a chelating agent during the production of the novel BaS3: Ni2S3: Sb2S3. The semiconductor BaS3: Ni2S3: Sb2S3, which was made in an environmentally friendly manner, showed good photoactivity due to its 2.97 eV energy band gap and light absorption. The resultant chalcogenide had an average crystallite size of 19.69 nm and displayed outstanding crystallinity with mixed crystallographic phases. Furthermore, infrared spectroscopy was used to investigate metallic sulfide connections, and the findings indicated that they varied between 500 and 875 cm−1. This chalcogenide featured varied sites for electrochemical reactions due to its morphology. The electrochemical performance of BaS3: Ni2S3: Sb2S3 was assessed using a conventional three-electrode setup. With a specific capacitance of up to 1019.4 F g−1 and a power density of 11931.26 W kg−1, BaS3: Ni2S3: Sb2S3 has proven to be an excellent electrode material for energy storage. This remarkable electrochemical performance was further reinforced by the comparable series resistance (Rs) of 0.57 Ω. During electrocatalysis, the electrode produced an OER overpotential with a Tafel slope of 348 mV and 119 mV dec−1. In contrast, the overpotential and Tafel slope in terms of the HER activity and were 211 mV and 100 mV/dec, respectively.

Structural, optical, photocatalytic and thermal behaviour of (Nb, Ta) co-doped WO3 nanoparticles and its application in photocatalytic degradation of MG and RhB dyes

In this communication, eco-friendly, cost effective and facile hydrothermal route was adopted to synthesize pure WO3, Nb-doped WO3 and (Nb, Ta) co-doped WO3 nanoparticles. Phase, lattice constants, crystallite size and crystallinity have been evaluated through X-ray diffraction. The insertion of Nb and Ta ions into WO3 nanoparticles was confirmed by XPS, FTIR and EDS studies. HRTEM and SAED micrographs exhibited highly nanocrystalline nature of samples. UV–visible studies was carried out to analyse nature of band gap, band gap energy, extinction coefficient, refractive index, Urbach energy and optical conductivity of prepared samples. Optical band gap was narrowed from 2.94 to 2.49 eV and Urbach energy was extended from 0.08 to 0.35 eV through co-doping of (Nb, Ta) ions into WO3 NPs. Reduction in PL intensity revealed that electron-hole pair recombination rate was decreased with co-doping of (Nb, Ta) ions. The photo-degradation efficiency of (Nb 5 %, Ta 5 %) co-doped WO3 nanophotocatalysts was 93.12 % against MG and 90.11 % against RhB dyes. The rate constant was found to be increased from 0.0107 to 0.0203 min−1 for MG and 0.0086 to 0.0174 min−1 for RhB. Thermal results exhibited the weight loss in three phase degradation processes, and thermal stability. The results showed that (Nb 5 %, Ta 5 %) co-doped WO3 NPs is a potential candidate for practical applications in environmental remediation (organic dyes degradation).

Cutting-Edge PCN-ZnO Nanocomposites with Experimental and DFT Insights into Enhanced Hydrogen Evolution Reaction.

Polymeric carbon nitride (PCN) and PCN-ZnO nanocomposites are promising candidates for catalysis, particularly for hydrogen evolution reactions (HER). However, their catalytic efficiency requires enhancement to fully realize their potential. This study aims to improve the HER performance of PCN by synthesizing PCN-ZnO nanocomposites using melamine as a precursor. Two synthesis methods were employed: thermal condensation (Method 1) and liquid exfoliation (Method 2). Method 1 resulted in a composite with a 2.44 eV energy gap and reduced particle size, with significantly enhanced performance as a bifunctional electrocatalyst for simultaneous hydrogen and oxygen production. In contrast, Method 2 produced a nanocomposite with an enhanced surface area and a minor alteration in the band gap. In alkaline electrolytes, the PCN-ZnO0.4 nanocomposite synthesized with Method 1 exhibited high HER performance with an overpotential of 281 mV, outperforming pristine PCN (382 mV) and ZnO (302 mV), along with improved oxygen evolution reaction (OER) activity. Further analysis in a two-electrode alkaline electrolyzer using PCN-ZnO0.4 nanocomposite as both the anode and cathode demonstrated its promise as a bifunctional electrocatalyst. Density functional theory (DFT) calculations explained the enhanced catalytic activity of the PCN-ZnO nanocomposite, confirming that hydrogen evolution occurs through the Heyrovsky process, consistent with experimental results. Notably, the solar-to-hydrogen (STH) efficiency of the PCN-ZnO nanocomposite was four times greater, at 21.7% compared to 5.2% for the PCN monolayer, underscoring its potential for efficient solar-driven hydrogen production. This work paves the way for future advancements in the design of high-performance electrocatalysts for sustainable energy applications.

Low Band Gap Furan‐Flanked Diketopyrrolopyrrole‐Naphthobisthiadiazole Based Conjugated Polymer/Stretchable Blend for Organic Field Effect Transistors

AbstractN‐type organic semiconducting materials that are compatible in stretchable organic field effect transistors (OFETs) still lag in performance behind that of p‐type materials. Herein, a n‐type conjugated polymer (DPPF‐NTz) is reported that comprises a furan flanked diketopyrrolopyrrole (DPPF) as a monomer and napthobisthiadiazole (NTz) as a comonomer units, respectively, in a conjugated polymer backbone. The low band gap of 1.34 eV and suitable frontier energy levels allow its utilization in OFETs as an n‐type semiconducting material. Optimized bottom‐gate top contact OFETs based on chloroform and chloroform: o‐dichlorobenzene processed DPPF‐NTz showed a maximum electron mobility (µe) of 0.00042 cm2 V⁻¹ s⁻¹ and 0.00078 cm2 V⁻¹ s⁻¹, respectively, in devices annealed at 150 °C. Interestingly, upon mixing the DPPF‐NTz with a stretchable polymer, polystyrene‐block‐poly(ethylene‐ran‐butylene)‐block‐polystyrene (SEBS), yielded a stretchable semiconducting polymer composite, which displayed an enhanced µe of 0.0024 cm2 V⁻¹ s⁻¹ in devices annealed at 250 °C over pristine DPPF‐NTz. The improved µe and mechanical stretchability of the DPPF‐NTz: SEBS polymer blend over pristine DPPF‐NTz polymer is examined by nano‐mechanical atomic force microscopy. The research investigation finding provides a critical insight into the structural and nano‐mechanical properties of n‐type stretchable polymer semiconductors, which are essential for the development of next‐generation wearable OFETs.

Deep Traps in AlN Hydride Vapor Phase Epitaxy Film on Low-Temperature AlN/Sapphire

Deep trap states were examined in c-plane, Al-polar AlN epilayers, deposited via metal organic chemical vapor deposition on 270 nm thick AlN buffer layers on sapphire substrates. Contacts were created using e-beam deposited Ni through a shadow mask, with I-V characteristics revealing a trapped limited current (TLC) regime and voltage-dependent hysteresis upon light-emitting diode illumination. Thermally stimulated current and photothermal ionization current spectroscopy measurements demonstrated a prominent trap activation energy of approximately 0.75 eV and additional trap energies of 0.6, 0.4, 0.25, 1.05, and 1.1 eV. The observed differences in photocurrent responses between forward and reverse biases suggest that forward bias induces electron trapping at deeper levels, influencing the TLC behavior. Comparisons with bulk n-type AlN crystals from previous studies show similarities in deep trap spectra, suggesting commonality in trap characteristics across different AlN samples.

How Does Vehicle To Grid Integration (V2G) Impact Energy Management And Grid Stability, And What Are The Potential Benefits And Challenges With Its Implementation?

This research paper addresses, How Does Vehicle to Grid Integration (V2G) Impact Energy Management and Grid Stability, and What are the Potential Benefits and Challenges with its Implementation? The need to switch to electric cars (EVs) due to environmental pollution has made it difficult to manage EV energy consumption and include renewable sources. Bidirectional energy flow between EVs and the grid is made possible by Vehicle-toGrid (V2G) technology, which presents a feasible solution. The potential of V2G to optimize energy use, stabilize grids, and facilitate the integration of renewable energy sources is examined in this research. Energy Management Systems (EMS), communication networks, and bidirectional chargers are important parts. In particular, V2G is vital in areas where energy reliability is a problem. It improves grid stability, offers EV owners financial advantages, and encourages the use of renewable energy. V2G is feasible, as demonstrated by the successful deployments by companies like Nissan and Enel, despite obstacles like infrastructure requirements and battery deterioration. To fully utilize V2G,1 future developments should concentrate on standardization, policy support, and technical optimization

Dielectric relaxation and electrical conduction mechanism via hopping of polarons in (Pb0.3Bi0.7)(Zn0.1Nb0.2Fe0.7)O3 perovskite compound: A study based on CBH model

This work analyses the dielectric and conducting properties of the PZN-modified BF solid solution (0.3PZN-0.7BF) synthesized at 850 °C by solid-state reaction. The Rietveld refinement of 0.3PZN-0.7BF solid solution displays three phases: tetragonal Pb(Fe0.5Nb0.5)O3 (76.68 %), α-BZN (21 %), and Bi2Fe4O9 (2.32 %). Dielectric parameter frequency dispersion implies normal ferroelectricity. Thermal relaxation shifts dielectric loss, imaginary impedance (Z''), and loss modulus (M'') peaks to higher frequencies. Electrical investigation indicates electrode polarization, dipole orientation, charge ordering, oxygen vacancies, and defects. Investigations suggest p-type polarons dominate conductivity. At room temperature and 1 MHz, the compound has 117 dielectric constant and 0.009 tangent loss. Conductivity and impedance testing show semi-conductivity. UV–Vis spectrum investigation shows a 1.97 eV energy band gap, supporting its semiconductor properties. Photovoltaic and optoelectronic device applications benefit from 0.3PZN-0.7BF solid solution optical and electrical property studies.

Investigation of structural, elastic, electronic, and optical properties of lead-free double perovskites Cs2XBeBr6 (X = Ge, Sn): a first-principles DFT study.

In this study, the structural, elastic, electronic, and optical properties of Cs2GeBeBr6 and Cs2SnBeBr6 halide double perovskites (HDPs) were investigated using density functional theory (DFT) calculations. Notably, the Tran-Blaha modified Becke-Johnson (TB-mBJ) method was employed to predict indirect band gaps of 2.434 eV for Cs2GeBeBr6 and 2.855 eV for Cs2SnBeBr6. The stability of these compounds in a cubic (Fm-3m) structure was confirmed through formation energy, cohesive energy, tolerance factor, and elastic constants. Furthermore, the ductile nature of the materials was demonstrated through Poisson's and Pugh's ratios. Our optical property analysis, spanning the 0-13 eV energy range, revealed key insights into the dielectric functions, extinction coefficient, electron energy loss, refractive index, optical conductivity, reflectivity, and absorption coefficient. These results highlight the potential of Cs2GeBeBr6 and Cs2SnBeBr6 for future optoelectronic and photovoltaic applications. In this investigation, we employed density functional theory (DFT), implemented using the Wien2k package. The exchange and correlation potentials were treated using the generalized gradient approximation (GGA) and the Tran-Blaha modified Becke-Johnson (TB-mBJ) method. To evaluate dynamic stability, we analyzed the phonon band structures using the CASTEP code.

First-principles study of Na adsorption and diffusion over substitutionally doped antimonene

The storage of the colossal amount of energy is the eminent research area for the era of eternal need of energy. Sodium-ion (Na-ion) battery emerged as an appropriate alternative to fulfil this. Here, we investigate the functionalities of doped antimonene monolayer (with Ge, Se, Sn and Te atom) as an anode material for Na-ion battery using First-principles Density Functional Theory (DFT) approach. The adsorption and diffusion of Na over the substitutionally doped antimonene is well supported thermodynamically with an adsorption energy of range −2.3 eV to −2.8 eV and minimum activation energy of range 0.1 eV to –0.8 eV. The conductivity of doped antimonene increases with the number of Na atoms adsorbed over it as seen by bandstructure, density of states (DOS) and electron difference density (EDD) plots. Inhomogeneities and structural disturbances were absent during adsorption and diffusion indicating a robust electrode material. The outcomes predict that the doped antimonene monolayer can be a potential candidate for Na-ion battery anode material application.

Theoretical study on the synthetic pathway of H and N co-doped diamonds

To search for potential n-type diamonds with shallow donor energy levels and low formation energies, the reaction energies, geometries, formation energies, electronic properties of hydrogen (H) and nitrogen (N) co-doped diamond have been investigated by density functional theory (DFT) and hybrid density functional theory (HSE06). The results of the investigations on isolated H- and N-doped diamonds do not meet the criteria for shallow n-type donors, in agreement with previous findings. Subsequently, the effect of the addition of N atoms as a co-dopant with H is investigated, which varies with the H:N ratio and whether H is substitutional or interstitial. By the results of the electronic structure, it is found that only the HN4 co-doped diamond is likely to exhibit a shallow donor, with a shallow donor level of 0.147 eV and formation energy of 0.02 eV. Then, the stability of the HN4 defect is analyzed, and the HN4 defect is more stable compared to the H-N3 + N and H-N2 + N2 defects, and its decomposition energy is also very large. Further, the bond strain brought by HN4 defect is considered, showing that the local bond strain of the HN4 defect is intermediate between that of the boron (B) and N defects, which proves that the defect can be realized. Finally, a non-molecular synthetic route for the preparation of HN4 defect is proposed by combining H-N + N3V or N2 + H-N2 defects.

Electrical characterization of lead-modified bismuth borovanadate glasses

Specifically, the study looks into dielectric characteristics (ε′andε″) and complex modulus formulation and AC conductivity of lead-modified bismuth borovanadate glasses (50-x) V2O5-40 B2O3-10 Bi2O3-xPbO, where x = 5,10, 15, 20 and 25 mol% with sample ID's VPb1, VPb2, VPb3, VPb4 & VPb5 according to different compositions of lead and vanadate. When the PbO content rises, there is a decreasing tendency in both the alternating current conductivity and dielectric constants. In order to fit AC conductivity data, Almond West equation is used to extract parameters, including crossover frequency (ωH), frequency exponent (s), and direct current conductivity (σdc). Direct current conduction mechanism in all glass samples except VPb5 [Correlated Barriers Hopping (CBH) conduction at all frequencies] at lower frequencies might potentially be attributed to large-polaron quantum mechanical tunneling (LQMT). Similar to this, at high frequencies, small polaron quantum mechanical tunnelling is followed by VPb2 & VPb3 while LQMT is followed by VPb1 & VPb4. Activation energy of dc conduction (Edc) at higher frequencies (0.373–0.476 eV) for samples having sample ID VPb1 to VPb4 and sample VPb5 at all frequencies with Edc 0.686 eV and modulus activation energy (ER) (0.382–0.534 eV) are found in good agreement. Dielectric studies reveal non-Debye-type behaviour.

Effects of organic ligands and photoactive substances on MOFs-derived Co3O4@MnOx hollow-sphere structure for efficient energy transfer and photothermocatalysis of acetone and NO

A set of MOFs-derived Co3O4@MnOx hollow-sphere were synthesized to develop a catalyst for the photothermal catalytic removal of NO using acetone as a reducing agent. The study systematically investigated the impact of organic ligands and photoactive substances on energy transfer and photothermocatalytic reactions involving acetone and NO under 5 vol % H2O with the catalysts. At 240°C, sample C-5/1 (with an organic ligand added and Co/Mn molar ratio of 5/1) demonstrated 75 % NO conversion and 65 % acetone conversion. The highest catalytic performance was observed in the L-Py sample (with photoactive substance was added), achieving 80 % NO and 69 % acetone conversion at 240°C. The catalyst demonstrated low crystallinity, and the introduction structural defects through ligands adjusted the ratio of active components. Meanwhile, enhanced catalytic performance was attributed to light energy scattering in the inner space of microspheres, resulting in the efficient transfer of 2.17 eV energy with the addition of two photoactive substances. The elevated concentration of surface-active oxygen facilitated oxidation, while Mn/Mn+1 (Mn3+/Mn4+ and Co2+/Co3+) redox cycling supplied surface oxygen in the photothermal low-temperature response. The proposed mechanism for the simultaneous degradation of acetone and NO was elucidated using Density Functional Theory calculations.

Deep-trap ultraviolet persistent phosphor for advanced optical storage application in bright environments

Extensive research has been conducted on visible-light and longer-wavelength infrared-light storage phosphors, which are utilized as promising rewritable memory media for optical information storage applications in dark environments. However, storage phosphors emitting in the deep ultraviolet spectral region (200–300 nm) are relatively lacking. Here, we report an appealing deep-trap ultraviolet storage phosphor, ScBO3:Bi3+, which exhibits an ultra-narrowband light emission centered at 299 nm with a full width at half maximum (FWHM) of 0.21 eV and excellent X-ray energy storage capabilities. When persistently stimulated by longer-wavelength white/NIR light or heated at elevated temperatures, ScBO3:Bi3+ phosphor exhibits intense and long-lasting ultraviolet luminescence due to the interplay between defect levels and external stimulus, while the natural decay in the dark at room temperature is extremely weak after X-ray irradiation. The impact of the spectral distribution and illuminance of ambient light and ambient temperature on ultraviolet light emission has been studied by comprehensive experimental and theoretical investigations, which elucidate that both O vacancy and Sc interstitial serve as deep electron traps for enhanced and prolonged ultraviolet luminescence upon continuous optical or thermal stimulation. Based on the unique spectral features and trap distribution in ScBO3:Bi3+ phosphor, controllable optical information read-out is demonstrated via external light or heat manipulation, highlighting the great potential of ScBO3:Bi3+ phosphor for advanced optical storage application in bright environments.

First-principles investigation of spin characteristics and thermoelectric properties in Ba2SmMoO6 and Ba2EuMoO6 double perovskites

This investigation employs first-principles calculations with the Generalized Gradient Approximation (GGA) and modified Becke-Johnson (mBJ) exchange-correlation functionals, employing the Full-Potential Linearized Augmented Plane Wave (FP-LAPW) method. The main objective is to investigate the double perovskites Ba2SmMoO6 and Ba2EuMoO6. We conduct a thorough analysis of the structural, electrical, magnetic, thermoelectric and optical properties of these materials. Both compounds are stable in ferromagnetic phase, according to structural studies. Ba2SmMoO6 has a 3.80 eV energy gap, aligned with the W-X direction, which exhibits half-metallic behavior. On the other hand, Ba2EuMoO6 has a 3.03 eV energy gap that is directly aligned with the X-X direction, using mBJ-GGA. Magnetic investigation revealed a total spin magnetic moment of 7 μB for Ba2EuMoO6, mainly due to Eu (5.98 μB) and 6 μB for Ba2SmMoO6, mainly due to Sm (4.53 μB). It was found that both materials have high Seebeck coefficients and electrical conductivities at high temperatures, with performance improving with temperature. However, the figure of merit (ZT) approaches a value of one, indicating their potential for use in thermoelectric applications at high temperatures. Ba2SmMoO6 and Ba2EuMoO6 are identified as highly favourable options for effective thermoelectric devices. The high UV absorption, the unique refractive and reflective properties offer potential in photonics, optical coatings, and other fields requiring precise light manipulation.