Tolerance Factor Research Articles

Effects of doping with magnetic cations on the hybrid improper ferroelectricity in Sr3Sn2O7

We here report the structural, magnetic and electrical properties of Sr2.9La0.1Sn1.9M0.1O7 (M= Cr, Mn or Fe) compounds. This La/M codoping of the hybrid improper ferroelectric Sr3Sn2O7, allows introducing magnetic cations into the perovskite layers of this Ruddlesden-Popper phase. The doping induces minor structural changes, preserving the polar structure with space group A21am of the undoped compound. The perovskite tolerance factor of all doped samples is slightly lower than in Sr3Sn2O7, which preserves the tilts and rotations of SnO6 octahedra. Doped samples exhibit a paramagnetic behavior down to 5 K and obey the Curie-Weiss law above 200 K. The effective paramagnetic moments agree with the expected spin-only values of the respective magnetic M3+ cations. All samples show a ferroelectric hysteresis loop at room temperature, but the doped samples show larger coercive fields. Additionally, the doping with magnetic cations has important effects on the dielectric properties: a strong decrease of the temperature of the ferroelectric transition together with a smoothing of the anomaly in the dielectric permittivity. These results suggest that the disorder produced by the two aliovalent substitutions is detrimental for the ferroelectric properties due to point charge defects but, at the same time, the prevalence of the structural distortion (tilts and rotations) preserves the ferroelectricity in the investigated doping regime.

Comprehensive analysis of structural, mechanical, optoelectronic, and thermodynamic properties of Ba2XBiO6 (X = Y, La) double perovskites using density functional theory

The structural, mechanical, optoelectronic, and thermodynamic properties of Ba2XBiO6 (X = Y, La) double perovskites are critically analyzed using density functional theory. The Birch-Murnaghan equation of state confirms their structural stability, supported by tolerance factor analysis. For Ba2YBiO6 and Ba2LaBiO6, negative formation energies are −0.935 eV for Ba2YBiO6 and −0.836 eV for Ba2LaBiO6, confirming thermodynamic stability. Phonon dispersion curves indicate stable lattice vibrations, reducing the likelihood of spontaneous structural changes or phase transitions. Ba2YBiO6 possesses higher elastic constants C 11 = 222 GPa shows stiffness and exhibits brittle mechanical behavior, whereas the Pugh ratio and C 11 = 217 GPa for Ba2LaBiO6 shows ductility. The Poisson ratio classifies Ba2YBiO6 as a non-central force crystal and Ba2LaBiO6 as a central force crystal. Both materials are indirect band gap semiconductors, with band gap values of 0.75 eV for Ba2YBiO6 and 2.05 eV for Ba2LaBiO6. Optical properties suggest applications in UV and visible light-based optoelectronic devices. Thermodynamic properties, such as Debye temperature and heat capacity, support the idea that these materials are suitable for high mechanical applications. These findings provide insights for designing high-performance optoelectronic and mechanical devices.

A novel high-entropy perovskite Ba(Zn0.2Yb0.2Ta0.2Nb0.2V0.2)O3 ceramic with excellent Electromagnetic wave absorption properties

In order to solve the increasingly serious electromagnetic wave pollution, the preparation of high-performance electromagnetic wave absorbing (EWA) materials has been very urgent. High-entropy ceramics have a good prospect in the field of EWA materials due to the unique effect brought by its multi-component elements. Therefore, in this study, the composition of high-entropy ceramics was designed by utilizing the Goldschmid tolerance factor. Then the high-entropy perovskite Ba(Zn0.2Yb0.2Ta0.2Nb0.2V0.2)O3 ceramic (BZO) with high EWA performance was prepared by high-temperature solid-phase method. The EWA mechanism of the material was explored based on the phase composition, microstructure and electromagnetic parameters of the samples. Good impedance matching and better attenuation ability were obtained for BZO-1100 due to the crystallographic transition and interface increase. As a result, BZO-1100 achieves excellent EWA performance at a thickness of 2.12 mm, with a minimum reflection loss (RLmin) of −54.09 dB and an effective absorption bandwidth (EAB) of 2.81 GHz in the X-band. In addition, the possibility of the practical application of the BZO high-entropy ceramics is verified by electric field distribution simulations and RCS simulations. This study provides a valuable reference for the design of high-performance high-entropy perovskite ceramic absorber materials.

High thermoelectric and opto-electronic properties of Ba3NX3 (X=F, Cl) perovskite: Insights from DFT computation

Researchers are working for discovering smart and efficient materials to cope with energy crises. Amongst them, Perovskite are explored extensively by researchers owing to their role in energy harvesting. In this study, structural, elastic, electronic, optical and thermoelectric properties of halide perovskites Ba3NX3 (X = F, Cl) have been explored by using density functional theory techniques. The permissible values of tolerance factor and formation energy ensure the structural and thermodynamic stability of these compounds. Band structure calculations revealed that both materials have semiconducting nature, with the band gap of ∼2.1 eV and 1.9 eV for Ba3NF3 and Ba3NCl3 respectively. The elastic constants suggest both compounds are mechanically stable and exhibit ductile nature. Optical response is studied in the energy range of 0–40 eV of photons. The absorption peaks are observed from 2 eV to 25 eV. Furthermore, it is observed that the relaxation time for Ba3NF3 is longer than Ba3NCl3. Thermoelectric properties such as Seebeck coefficient, electrical conductivity electronic thermal conductivity and figure of merit (ZT) are obtained using BoltzTrap2 code. It is observed that for both materials Seebeck coefficient has almost same maximum value of 1.54 × 10−3 V/K at 300K. The ZT values are found to be 1.23 for Ba3NF3 while 0.9 for Ba3NCl3 at 700K. This work demonstrates that these halides perovskites have a lot of potentiality to prove themselves as best candidates for solar cells and for thermoelectric devices.

Study of Mechanical, Optoelectronic, and thermoelectric aspects of lithium-based double perovskites Li2AgSbX6 (X=Cl, Br, I) for energy harvesting applications

Inorganic double perovskites appear to be incredible materials for renewable energy purposes, particularly in thermoelectric generators and solar cells. This article systematically examined the stability and various characteristics, including mechanical, thermodynamic, optical, and transport features of Li2AgSbX6 (X=Cl, Br, I), based on density functional theory (DFT) using Wien2k. The finding of formation energy is used to ensure thermodynamic strength and evaluate the tolerance factor for their structural integrity. Mechanical stability is verified by fulfilling the Born criteria involving elastic constants. The directional lattice conductivity and Debye temperature have been assessed using Navier’s velocities. The distinctive optoelectronic characteristics have been explored by adjusting the band gap from 1.40 to 0.49 eV through the varying halide ions (from Cl to I). We also examined various optical features such as absorption bands, refraction, light energy dispersion, and optical loss of the investigated materials. Key thermoelectric characteristics, including the Seebeck effect, conductivities, and performance, have been analyzed across temperatures ranging from 200 to 600 K. The high figure of merit and minimal lattice vibration at room temperature make Li2AgSbX6, double perovskites (DPs), promising for thermoelectric applications.

Exploring the hydrogen storage in novel perovskite hydrides: A DFT study

This work employs density functional theory calculations to investigate the structural, hydrogen storage, mechanical, electronic, optical, and bonding characteristics of perovskite hydrides KNaX2H6 (X = Mg, Ca) for potential hydrogen storage applications. Negative formation energies, positive phonon dispersions, and appropriate tolerance factor values confirm the thermodynamic, dynamic, and cubic structural stability of these compounds. KNaMg2H6 exhibits a promising gravimetric hydrogen storage capacity of 5.19%, while KNaCa2H6 shows 4.09%. Both compounds display semiconducting behavior with indirect energy band gaps of 3.31 eV and 3.17 eV, respectively. Key mechanical properties, including bulk modulus, shear modulus, and Poisson's ratio, were evaluated using computed elastic constants. The desorption temperature for KNaMg2H6, determined to be 470.4 K, renders it suitable for practical applications. Partial Bader charge analysis reveals both ionic and slightly covalent bonding interactions. Optical analysis demonstrates strong ultraviolet absorption capabilities with a redshift in the absorption spectrum. The computed properties indicate these materials hold promise for hydrogen storage applications.

A first-principles investigation of Ba2CaTeO6 and Ba2CaWO6 compounds for thermoelectric and optoelectronic applications

Herein, structural, optoelectronic, and thermoelectric characteristics of Ba2CaTeO6 and Ba2CaWO6 oxides double perovskite have been evaluated by first-principles calculations. Enthalpy of formation and tolerance factor are computed to ensure the respective structural and thermodynamical stability. Ba2CaTeO6 and Ba2CaWO6 have mBJ computed bandgaps of 5.87 eV and 4.20 eV, respectively. Furthermore, the optical parameters like dielectric constants (ԑ1(ω) & ԑ2(ω)) and other related parameters are computed. The thermoelectric (TE) parameters were examined using the BoltzTraP package. The ZT values of Ba2Ca(Te/W)O6 at 450 K are 0.76/0.79, respectively. The outcomes of the Ba2CaTeO6 and Ba2CaWO6 double perovskite show that these materials are potential contenders for UVbased optical and various TE gadgets.

Dft-based nano architectonics: Exploring Structural, Mechanical, and optoelectronic properties of halide double perovskites K2ScAgX6 (X=Cl, Br and I)

This report details a computational analysis of the various characteristics of newly developed double perovskites (DPs) K2ScAgX6 (where X =Br, Cl, and I), with an emphasis on their potential uses in energy storage and solar energy sector. Through the application of Density Functional Theory (DFT); the structural, mechanical and optoelectronic properties of these DPs materials have been investigated. The cubic phase of K2ScAgX6 DPs was confirmed, with tolerance factor (τ) values of 0.818, 0.812, and 0.804 for X =Cl, Br and I, respectively. Elastic parameters were used to determine the ductility, anisotropic features and mechanical stability of these materials. The presence of an indirect bandgap (Eg) has been determined via density of states and electronic bandgap computations, yielding values of 2.14 eV for K2ScAgCl6, 2.05 eV for K2ScAgBr6, and 1.98 eV for K2ScAgI6 using the modified Becke–Johnson (mBJ) potential within the Generalized Gradient Approximation (GGA). This research also investigated the absorption of light energy, polarization, optical loss, refractive index across the energy spectral range from 0 to 8 eV. These results indicate that these compounds have significant absorbance and conductivity in the visible and ultraviolet (UV) energy ranges, while remaining transparent to lower-energy photons. This computational study suggest that these complex perovskite materials are highly suitable for energy related applications, and offering significant potential for future experimental investigation.

Competition between resprouting chaparral and the recruits of a serotinous conifer following stand-replacing fire

In western North America, fire regimes are shifting towards more frequent, larger, and more severe wildfire. There is concern that this will shift the vegetation type in many areas, especially on the lower, drier slopes. In northern California, mature serotinous conifers and resprouting shrub species easily regenerate in severe patches of any size. There is no consensus, however, regarding the effects of shrub competition on conifer recruitment; conifer response to shade varies with shade tolerance and abiotic factors. Many conifers and almost all chaparral shrubs are shade intolerant, and we expect shading to be the main driver of the inter-species competition between these taxa on dry low-elevation, slopes We chose to examine early post-fire regeneration of knobcone pine (Pinus attenuata), a shade intolerant serotinous conifer, because (a) as a serotinous species we could be assured of a high initial density of recruits, and (b) it is mainly found on lower-elevation slopes in a matrix of chaparral. We examined the competitive interactions of the pine and shrubs within the 2018 Carr and Delta fires at the third and fourth post-fire years, as well as at the 2008 Motion Fire at the 14th post-fire year, focusing on two measurements of shrub shading: inter-shrub porosity (% shrub cover) and intra-shrub porosity (species-specific ground-level light availability). Our response variables included recruitment success (recruits per ovulate cone) and growth (height). We only chose stands where knobcone pine was a minor pre-fire component to ensure a high density of vigorously resprouting shrubs. We found (1) there were significantly fewer pine recruits under shrubs, with the bulk of the shrub-induced mortality of knobcone pine occurring before the third growing season; (2) knobcone pine averaged about six established recruits per burned parent tree by the third year following fire; and (3), extrapolating from height reconstruction of post-fire knobcone pine regeneration from the 2008 Motion Fire, the remaining tree recruits are expected to persist and dominate the stand within a decade of the fire. We conclude that competition with shrubs on low elevation sites in northern California does have a negative effect on knobcone pine density but is insufficient to seriously impede a dramatic post-fire increase in conifer density when conifer regeneration arrives promptly following fire.

The Role of Brassinosteroids in Plant Cold Stress Response.

Temperature affects plant growth and geographical distribution. Cold stress occurs when temperatures fall below the physiologically optimal range for plants, causing permanent and irreversible damage to plant growth, development, and production. Brassinosteroids (BRs) are steroid hormones that play an important role in plant growth and various stress responses. Recent studies have shown that low temperatures affect BR biosynthesis in many plant species and that BR signaling is involved in the regulation of plant tolerance to low temperatures, both in the CBF-dependent and CBF-independent pathways. These two regulatory pathways correspond to transient and acclimation responses of low temperature, respectively. The crosstalk between BRs and other hormones is a significant factor in low-temperature tolerance. We provide an overview of recent developments in our knowledge of BRs' function in plant responses to cold stress and how they interact with other plant hormones in this review.

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.

Computational insights into the multifunctional properties of Li2AgBiX6 (X=Cl, Br, I) double perovskite materials

We investigate the potential of Li2AgBiX6 (X = Cl, Br, I) double perovskites for optoelectronic and transport applications using density functional theory. Structural stability is confirmed through lattice constant, tolerance factor, and formation enthalpy calculations. Using the HSE-06 functional, we determine indirect bandgaps of 1.78, 1.76, and 0.92 eV for Cl, Br, and I compositions, respectively. Maximum optical absorption occurs in the visible region, supporting their potential in optoelectronic devices. Spectroscopic limited maximum efficiency calculations reveal Li2AgBiI6 as the most efficient (29.3 %) due to higher absorbance. We evaluate thermoelectric properties using the Boltzmann semi-classical approach and assess mechanical stability through elastic constants. Thermodynamic properties, including Debye temperature and melting point, are calculated. Magnetic property calculations indicate zero magnetic moment. The comprehensive analysis of structural, electronic, optical, transport, elastic, thermodynamic, and magnetic properties provide valuable insights into these promising double perovskite materials for various applications.

Redox Stability Analysis of Co-Doped Barium Niobate Thin Films Via Cyclic Voltammetry

The electrochemical oxidative coupling of methane (E-OCM) to higher hydrocarbons, requires anodes that are stable under reducing conditions. We have previously demonstrated high activity with long term stability/durability for the perovskite anode BaMg0.33Nb0.67-xFexO3-δ (BMNF) while performing E-OCM1. Our group has also improved the total conductivity and activity of barium niobate perovskites via exchange of Mg for Ca (from 18 mS/cm-1 to 41 mS/cm-1), while also decreasing the Goldschmidt tolerance factor below 1 for increased cubic perovskite structural stability2. Perovskite metal oxide thin films can be produced with well-defined thicknesses and stoichiometries through pulsed laser deposition (PLD)3. These thin films are utilized in cyclic voltammetry experiments on YSZ substrates to further elucidate the chemical stability and oxygen sub-stoichiometry of high temperature SOFC/SOEC electrodes. Through application of reducing potentials to the electrode of interest, the voltage and current responses can be correlated to effective oxygen activities in which reduction of the electrode may occur. Usage of this technique with calcium and iron doped barium niobate perovskites (BaCa0.33Nb0.67-xFexO3-δ - BCNF) provides insights into the thermochemical stability and iron doping effects under highly reducing environments. The BCNF thin film electrodes were characterized via grazing incidence XRD and XRF for crystal structure and chemical composition. After initial characterization, cyclic voltammetry experiments were performed in a novel cell setup. These BCNF thin films show promise for evaluating stability mechanisms for E-OCM operation while providing details on compositional changes and oxygen loss of BCNF in reducing environments.

Decoding Bacterial Persistence: Mechanisms and Strategies for Effective Eradication.

The ability of pathogenic bacteria to evade antibiotic treatment is an intricate and multifaceted phenomenon. Over the years, treatment failure among patients due to determinants of antimicrobial resistance (AMR) has been the focal point for the research and development of new therapeutic agents. However, the survival of bacteria by persisting under antibiotic stress has largely been overlooked. Bacterial persisters are a subpopulation of sensitive bacterial cells exhibiting a noninheritable drug-tolerant phenotype. They are linked to the recalcitrance of infections in healthcare settings, in turn giving rise to AMR variants. The importance of bacterial persistence in recurring infections has been firmly recognized. Fundamental work over the past decade has highlighted numerous unique tolerance factors contributing to the persister phenotype in many clinically relevant pathogens. This review summarizes contributing factors that could aid in developing new strategies against bacterial antibiotic persisters.

Fabrication and Composition of MA1-y FA y SnI3-x Br x Thin Films for Lead-Free Perovskite Solar Cells.

Perovskite solar cells have gained significant attention in recent years due to their lightweight nature, flexibility, and ability to generate power even in weak-light conditions. Despite these advantages, the current mainstream perovskite solar cells contain lead, raising concerns about their environmental and human health effects. Tin is expected to be a substitutional element for lead; however, tin-based perovskite solar cells currently have low power conversion efficiency. Altering the composition of the perovskite is crucial for enhancing its performance. In this study, perovskite solar cells with mixed MA/FA and I/Br components were designed and fabricated based on the calculation of the tolerance factor. The crystallinity and band gap of perovskite thin films were manipulated by changing the compositions of anions and cations. A suitable composition ratio for perovskite solar cells was proposed and discussed.

Revealing vibrational, elastic, electro-optic, and thermoelectric aspects of double perovskites Na2ScCuX6 (X=Cl, Br) for energy harvesting applications by implementing DFT approach

Currently, the novel combination of double perovskites Na2ScCuX6 (X = Cl, Br) is being investigated as a potential solution to fulfil the energy requirements. For this purpose, the stability, vibrational, mechanical, electro-optic, and transport properties are addressed systematically. The tolerance factor and Born mechanical criteria ensure structural and mechanical stabilities. The calculated formation and Gibbs free energies ensure the thermal stabilities. Thermodynamic properties against temperature and pressure are explored by discussing entropy, thermal expansion, and Debye temperature. The elastic characteristics have provided insight into anisotropy and mechanical strength. Meanwhile, ductile nature is characterized by the Poisson ratio and Pugh's ratio. The electronic aspects have estimated the band gaps of Na2ScCuCl6 and Na2ScCuBr6, which yielded values of 1.63 and 1.58 eV, respectively. The materials demonstrated substantial light absorption (order of 105 cm−1) and minimal reflectivity (below 25 %) in the visible range. The thermoelectric performance has been evaluated in the temperature range of 100–600K using the Seebeck effect, conductivities, and figure of merit. Lastly, the superior figure of merit (ZT) values ranging between 0.78 and 0.84 demonstrate the suitability of materials for thermal energy conversion. Therefore, Na2ScCuCl6 and Na2ScCuBr6 have the potential to be considered feasible candidates for energy harvesting applications.

Computational Prediction of Structural, Optoelectronic, Thermodynamic, and Thermoelectric Response of the Cubic Perovskite RbTmCl3 via DFT‐mBJ + SOC Studies

Perovskite halides, owing to their environmental stability, non‐toxicity, and remarkable efficiency, are emerging as potential candidates for photovoltaic, solar cell, and thermodynamic applications. The electronic, optical, thermoelectric, and thermodynamic properties of cubic perovskite RbTmCl3 are studied using density functional theory (DFT). The electronic, optical, and thermoelectric properties are calculated both with and without spin‐orbit coupling (SOC) using the Tran and Blaha functional in the structure of the modified Becke Johnson (mBJ) exchange potential, while structural and mechanical properties are assessed using the exchange‐correlation functional calculated using the Perdew Burke Ernzerhof Generalized Gradient Approximation (PBE‐GGA). The negative formation energy (−592.39 KJ mol−1) and tolerance factor (1.17) for structural stability and current their existences in the cubic phase are found. Evaluation of the obtained data with and without SOC shows that the SOC effect causes the Tm‐d states to be shifted toward the level of Fermi, thereby decreasing the energy band gaps from 1.42 to 1.32 eV. Nevertheless, only the shift of the third variable peak to lower energies indicates the impact of SOC on optical properties. The effectiveness of RbTmCl3 in optical devices operating in the visible and ultraviolet regions is demonstrated by the exceptional absorption of light in these ranges. Using TB‐mBJ + SOC functional, the electronic band structure research reveals a direct semiconducting band gap of 1.32 eV in comparison to earlier calculations like LDA, PBE‐GGA, and TB‐mBJ. The absorption spectrum, reflectivity, extinction coefficient, refractive index, and dielectric function are displayed in addition to the electrical properties. Additionally, the quasi‐harmonic Debye model, which accounts for lattice vibrations, was used to study the corresponding volume, heat capacity, expansion of the heat coefficient, and Debye temperature of the RbTmCl3 crystal. We have calculated the thermoelectric parameters such as the Seebeck coefficient, thermal conductivity, electrical conductivity, and power factor as a function of temperature (100–900 K).

Structure and microwave dielectric characteristics of (Ba,Sr,Ca)HfO3 ceramics

In the present work, the structure and microwave dielectric properties of (Ba,Sr,Ca)HfO3 ceramics were systematically investigated to understand the general mechanism of tuning the temperature coefficient of resonant frequency, τf in perovskite ceramics. Ba1–xSrxHfO3 and Sr1–yCayHfO3 could form continuous solid solutions while the solid solubility of Ca in Ba1–yCayHfO3 was about 20% (in mole). τf changed nonlinearly with increasing tolerance factor as the result of competition between the increase in the restoring force on the ions and the increase in polarizability. Under the guidance of three microscopic mechanisms affecting τf, a preliminary attempt was made to explore the suitable parameters to predict the variation trend of τf. Normalized ionic radii and the τf values of the end members were selected as independent variables, and τf was calculated by using multiple linear regression method. For Ba1–xSrxHfO3 and Sr1–yCayHfO3 with orthorhombic structures, the root mean square error between the calculated and measured τf was only 6.8×10–6 °C–1. The good agreement between the calculated τf values and the measured ones in Ba1–x–ySrxCayHfO3 ceramics confirmed its validity where three elements jointly occupy A-site, but it only works when there is no structural phase transition. Progresses in this research field would not only deepen our understanding of mechanism of regulating properties in multi-ion solid solutions, but also boost the developments of closely related fields such as machine learning-assisted design and high-entropy ceramics. Finally, a good combination of microwave dielectric properties was achieved in Sr0.15Ca0.85Hf0.96Ti0.040O3: εr = 27.8, Qf = 36,470 GHz, τf = +5×10–6 °C–1.

Comparative Transcriptome Analysis of Industrial and Laboratory Saccharomyces cerevisiae Strains after Sequential Stresses

While the transcriptional responses of yeast cells to a variety of individual stress conditions have been extensively studied, their responses to sequential stress conditions are less well understood. In this study, we present a comparative analysis of the transcriptome of an industrial strain and a laboratory strain exposed to different sequential stresses to establish a common response profile and also to identify genes whose expression is strain-dependent. Both strains induce pathways related to oxidative stress and osmotic stress response including those involved in glycerol synthesis, glutathione metabolism, and NADPH regeneration. Other genes that may also play an important role in this response include the transcription factor ADR1, SYM1, and most of the heat shock proteins. Induction of genes related to autophagy of mitochondria occurred only in the laboratory strain while possible stress tolerance factors, such as additional genes involved in glutathione production and detoxification, were uniformly enhanced only in the industrial strain. The analysis of the stress response to sequential stresses of two different strains allowed more precise identification of the response of yeast to complex environments. Identification of genes uniquely induced in the industrial strain can also be used to develop strategies to optimize various fermentation processes.

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.