Born Criteria Research Articles

Computational investigation of the phase stability, electronic, optical, phonon spectrum, and elastic behavior of layered perovskites Ca2XO4 (X = Zr, Hf) for optoelectronic applications.

A significant class of solid-state materials, Ruddlesden-Popper (RP) perovskites are well-known for their rich chemical compositions that make them excellent electrocatalysts. Therefore, in this work, we conduct thorough analysis of RP perovskites, specifically Ca2XO4 (X = Zr, Hf). We delve into the structural, electronic, optical, and mechanical properties presenting their insights for the first time. Our investigations reveal that Ca2XO4 (X = Zr, Hf) exhibits stable tetragonal phase structures, with energies (E0) of - 10,522.93eV and - 33,520.14eV, respectively. The calculated in terms of the ground state determines to possess distinct values such as - 4.79 eV/atom for LiScTe2 and - 3.95 eV/atom for Ca2ZrO4 and Ca2HfO4. Notably, the semiconductor characteristics of Ca2ZrO4 and Ca2HfO4 are underscored by their respective wide direct band gap of 5.02eV and 5.30eV. Then, we discuss the optical parameters encompassing the dielectric function, absorption coefficient, optical conductivity, refractive index, and energy loss function. is described as ductile, whereas is defined as brittle. Our outcomes underscore remarkable ability of these materials to absorb ultraviolet radiation from the electromagnetic spectrum, positioning them as promising candidates for optoelectronic applications. We made these calculations by employing first-principles approach rooted in density functional theory (DFT) and utilizing the Perdew-Burke-Ernzerhof-Generalized Gradient Approximation (PBE-GGA) and Tran and Blaha-modified Becke-Johnson (TB-mBJ) functional within the WEIN2K framework. In this framework, Kramers-Kronig relations are used to obtain crucial optical parameters. Mechanical behavior is assessed by employing Voigt-Reuss-Hill approximation (VRH) fulfilling the Born's criteria which emphasizes that these materials are equally appropriate for a broad range of mechanical applications.

Mechanical properties of hcp Fe at high pressures and temperatures from large-scale molecular dynamics simulations

We study the elastic behavior of hexagonal close-packed (hcp) Fe at the high temperature and pressure conditions of the Earth Core, using an embedded-atom method interatomic potential adjusted to those conditions. We calculate diffusivity, elastic constants, density, bulk modulus, shear modulus, and sound velocities vs temperature. We obtain reasonable agreement with ab initio simulations and with other empirical potential simulations. Our densities and shear modulus are slightly higher than those in the preliminary reference earth model for the core. Phase stability is discussed in terms of the Born criteria and free energies, finding that hcp is mechanically stable and that the free energy difference between hcp and body-centered cubic (bcc) is very small compared to the thermal energy. We compare our simulated shear modulus G to several analytical models, obtaining excellent agreement with the Atom in Jelium model by Swift and co-workers. Assuming that the yield strength Y is equal to the shear modulus G, Y=G/30, we find reasonable agreement with a recent parametrization of the Steinberg–Guinan model. These results can lead to future large-scale, multi-million simulations of Fe under core conditions for samples with microstructure like grain boundaries and twins, which might be present under those conditions.

Computational insights of double perovskite Na2CaCdH6 hydride alloy for hydrogen storage applications: a DFT investigation

Prospective use of perovskite hydride materials in H storage a crucial element of clean energy systems has drawn a lot of attention. The structural, electrical, mechanical, thermodynamic, and H storage qualities of Na2CaCdH6 hydride alloys were examined in this work using DFT. According to the structural properties, Na2CaCdH6 has space group 225 (Fm3m), and optimized lattice parameters and volume of Na2CaCdH6 are 3.3485 Å and 593.764 Å3. The measured gravimetric H storage capacity of Na2CaCdH6 hydrides is 2.956 wt%. The hydrides under research are semiconductors, as indicated by the computed electronic characteristics. Elastic constants, Pugh’s ratio, modulus, Poisson’s ratio, anisotropic, and microhardness of Na2CaCdH6 are calculated under mechanical properties. The hydrides are dynamically stable, as indicated by the phonon dispersion curves, but mechanically stable according to the Born criterion for elastic constant (Cij). The Cauchy’s pressure (C″ = 7.836) revealed the ductile behavior. The electronic and mechanical characteristics imply that Na2CaCdH6 hydride can conduct electricity and is also mechanically stable. Our findings shed light on the possibilities of Na2CaCdH6 perovskite hydride material for H storage utilization.

Elastic mechanical thermodynamic and thermoelectric properties of pristine and titanium doped Mg2Si: a density functional theory study

Herein, we report a systematic investigation of the effect of Titanium doping on the structural, elastic, mechanical, thermodynamic, and thermoelectric (TE) dynamics of Mg2Si Compounds using first-principle investigation. The present study has been carried out using the full potential linearized augmented plane wave method as implemented inWien2kcode undermBJexchange potentials. The investigations revealed that Mg2-xTixSi compounds have structural stability with cubic phase (Fm-3msymmetry) and possess degenerate semiconducting nature. The analysis of elastic constants revealed mechanical stability of the investigated compounds following Born criteria. Thermodynamic investigations have been carried out in the temperature range of 100-1500 K at zero pressure and the quantities like heat capacity, Debye temperature, Grüneisen constant, and thermal expansion coefficient have been critically analyzed. Lastly, the TE performance of Mg2-xTixSi compounds has been predicted by estimating the thermopower (S2σ) and TE figure of merit (zT) in the temperature range of 300-1500 K. The predicted value ofzTmaxfor Mg2-xTixSi compound is 0.67 at 800 K forx= 0.25 titanium content, suggesting materials promising application for TE energy harvesting and mechanical devices.

Exploring energy harvesting potential of lithium-based halide perovskites Li2CuSbZ6 (Z=Cl, Br): First principles approach

Recent research has focused on investigating the physical characteristics of the halide perovskite combinations, Li2CuSbZ6 (Z = Cl, Br) within the context of Density Functional Theory (DFT). The optimized FCC cubic structure lattice parameters for Li2CuSbCl6 and Li2CuSbBr6 are 10.57 and 11.10 Å, respectively. We have examined the stability by evaluating the tolerance factor, formation energy, and the Born Criteria. The analysis conducted on the elastic constants identifies the ductility, anisotropy, melting, and Debye temperatures. First-principles calculations reveal that computed electronic features using the TB-mBJ approximation unveiled an indirect band gap of 1.33 and 1.04 eV, respectively. Optical analyses indicate that the studied halide perovskites exhibits significant absorption in the visible and ultraviolet regions. Boltzmann's classical theory explains the transport features and attained higher figure of merit (ZT) values for both perovskites. These research findings provide a significant potential for these materials in the absorber layer of perovskite-based solar cells as well as thermoelectric devices.

Theoretical investigation of structural, mechanical, electronic, optical, and thermal properties of ternary compounds of heusler alloy ANiSn (A= TI, TH, U) using first principles calculations

In this study, we investigated the ANiSn (A = Ti, Th, U) half-Heusler materials for various properties, including structural, electronic, mechanical, elastic anisotropic, optical, and thermal properties, using Density Functional Theory (DFT) with the Cambridge Serial Total Energy Package (CASTEP) code. The elastic constants satisfied Born's criteria, confirming the thermodynamic and mechanical stability of the ANiSn compounds. Mechanical stability was further assessed through bulk modulus, shear modulus, and Poisson's ratio. Our analysis revealed that TiNiSn and ThNiSn exhibit ductile behaviour, whereas UNiSn is brittle. The calculated elastic modulus indicated that the compounds we studied are elastically anisotropic. The electronic and optical properties confirmed the semiconducting nature of these materials, with significant absorption and conductivity observed in the ultraviolet region. ANiSn is suitable for manufacturing various optoelectronic devices, such as laser diodes (LDs), photodetectors, LEDs, and UV sensors, due to its high absorption coefficient in the IR to UV regions. Additionally, measured Debye and melting temperatures confirmed that TiNiSn is more thermally conductive and can be used in high-temperature structural substances. The low minimum thermal conductivity suggests that UNiSn may be a more efficient material for thermal barrier coatings (TBC) compared to TiNiSn and ThNiSn.

Unveiling the DFT perspectives on structural, elastic, electronic, optical and thermal properties of XMn2As2 (X = Ca, Sr)

A comprehensive first-principles investigation of XMn2As2 (X = Ca, Sr) materials using Density Functional Theory (DFT) have used in this study. Variety of physical attributes, including thermal, mechanical, electronic, optical and elastic anisotropic properties are explored. Lattice parameters and crystal structures showed excellent agreement with previous experimental data. The findings reveal that CaMn2As2 and SrMn2As2 exhibit notable elastic anisotropy, and satisfy the Born criteria for mechanical stability. The calculated elastic moduli are consistent with previously published values. The metallic nature of these compounds is demonstrated through band structure and density of states (DOS) analyses. Optical property analyses, including energy loss function, electrical conductivity, reflectivity, dielectric constant, refractive index, and absorption coefficient, highlight the potential of these materials for optoelectronic and photovoltaic applications. Notably, SrMn2As2 displays an exceptionally low minimum thermal conductivity compared to CaMn2As2, indicating its potential as a superior Thermal Barrier Coating (TBC) material.

Ab initio insight into the physical properties of new ferroelectric perovskite oxide materials XGeO3 (X = Sr, Ca)

The investigation of structural stability, electronic, mechanical, spontanous polarization, and thermodynamic properties of simple cubic perovskite oxides XGeO3 (X =Sr, Ca) has been performed through density functional theory as introduced in Wien2K code. The tolerence factor, Born criteria, and phonon dispersion confirm the stability and the formation of both materials in the ideal cubic structure. Additionally, the application of nmBJ approach in electronic properties shows an exceptional semiconducting aspect. The strain effect on spontaneous polarization of XGeO3 (X =Sr, Ca) perovskites presents an excellent ferroelectric behavior. The thermodynamic parameters such as volume, bulk modulus, thermal expansion coefficient, Debye temperature, Gibbs free energy, enthalpy, heat capacities, and Gruneisen, have been ¨ calculated and discussed with a wide range of pressures (0−20 GPa) and temperatures (0−1000 K). Based on the exceptional semiconducting nature and significant spontaneous polarization, the studied materials can be considered as ferroelectric materials, which make them as a suitable candidates in ferroelctric devices.

Beyond Traditional Perovskites: Xenon's Influence on the Vibrational and Electronic Properties of K4Xe3O12

AbstractThe perovskite structure is one of the most fascinating configurations existing in nature, with its physical and chemical properties heavily influenced by the nature and oxidation states of cations, stoichiometry, and crystalline structure. Layered perovskite material K4Xe3O12, an interesting member of this family, possesses energetic properties that require detailed investigation. To establish the governing principles and quantify the observed behaviors, a detailed computational investigation is conducted into the electronic, vibrational, structural, and optical characteristics of K4Xe3O12, utilizing Density Functional Theory (DFT) calculations. The calculated elastic constants adhere to Born's criteria, affirming the mechanical stability of trigonal K4Xe3O12, with a bulk modulus (Bo) of ≈53.93 GPa. This low compressibility is intricately tied to its robust perovskite structure, featuring XeO6 octahedra sandwiched between XeO3 molecules. Precise determination of the valence‐conduction bandgap is crucial for understanding potential connections to the photodecomposition phenomenon. Using the Tran‐Blaha‐modified Becke‐Johnson (TB‐mB) potential alongside traditional generalized gradient approximation (GGA) approach, a bandgap of ≈1.32 eV is determined. Rapid fluctuations in optical properties also suggest a propensity for photodecomposition in the visible spectrum. The study provides critical insights into perovskite materials, especially those containing noble gas atoms, unveiling unique chemical and physical properties that open up new avenues for versatile applications across various fields.

Comprehensive investigation of structural, magnetic, electronic, optical, mechanical, and piezoelectric properties of ATiO3 (A= Mn, Fe, Ni) compounds for sustainable energy materials.

This work employs Density Functional Theory (DFT) to investigate the characteristics of ATiO3 (A= Mn, Fe, Ni) by utilizing GGA and DFT+U formalisms. Our results reveal that the investigated compounds exhibit a ground-state magnetic arrangement in the G-type antiferromagnetic configuration. Substitution of the A-site atoms along the row leads to a decrease in volume due to poor electronic shielding effects with transition metals. All systems investigated are stable under dynamical conditions, with no imaginary phonon. From the formation energy calculations, NiTiO3 was identified as the most formable and stable compound. DFT+U was most effective for FeTiO3, resulting in significantly wider bandgaps compared to the GGA-level bandgaps. Optical properties such as static dielectric constants, refractive index, and reflectivity were overestimated by the GGA when compared to DFT+U results. The absorption edges of FeTiO3, MnTiO3, and NiTiO3 were analyzed, with DFT+U showing delayed onset compared to GGA. FeTiO3 was found to be the most effective absorber within the visible spectrum according to DFT+U, while NiTiO3 was predicted to be the best absorber by GGA. Each compound's mechanical stability was tested and verified based on the Born criteria, with FeTiO3 exhibiting the highest elastic moduli under DFT+U, while NiTiO3 had the highest shear and Young's modulus according to GGA. Among the studied compounds, FeTiO3 is the best-performing and most efficient piezoelectric compound with e_16 = 5.418 C m^(-2) under DFT+U. Overall, the studied compounds demonstrate promising capabilities for a wide range of applications in the field of photovoltaic devices, and piezoelectric materials, due to their remarkable optical, and piezoelectric properties.

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.

Ultraviolet active novel chalcogenides AScSe2 (A= K, Cs): The structural, optoelectronic, mechanical, vibrational, and thermodynamical properties for energy harvesting applications

It is essential nowadays to investigate some unique and appropriate materials for optoelectronic applications. We deliberate here for the first time, the structural, optoelectronic, mechanical, vibrational, and thermodynamical properties of hexagonal structured selenium-based ternary chalcogenides AScSe2 (A = K, Cs) by using Perdew-Burke-Ernzerhof Generalized-Gradient-Approximation (PBE-GGA). The lattice angles for these materials are found as α = β = 90° and γ = 120°. KScSe2 is optimized with lattice parameters a = b = 4.3 (Å), c = 7.81 (Å) whereas, CsScSe2 is relaxed at a = b = 4.43 (Å) and c = 8.51 (Å). The hybrid Heyd-Scuseria-Ernzerhof (HSE06) functional overestimates the lattice parameters to the extent that for KScSe2 these are found as a = b = 4.92 (Å), c = 7.10 (Å) and for CsScSe2 a = b = 5.15 (Å), c = 7.09 (Å). The energy band gap confirms the semiconducting nature of these materials. Born's criteria endorses the mechanical stability of these materials. Moreover, the temperature dependence of thermodynamic potentials and specific heat at constant volume is also determined using the harmonic approximation. The negative value of free energy ensures their thermodynamical stability. The vibrational modes are calculated by plotting the phonon dispersion and the vibrational density of states (VDOS) where infrared (IR) and Raman spectroscopy are used to characterize the vibrational modes. The optical parameters are examined at a smearing value of 0.5 eV that portray good absorptivity of the incident light from the Ultraviolet (UV) region. Thus, these materials may be potential ones to be utilized for energy harvesting applications via photovoltaic.

First principle insights on optoelectronic, mechanical, and thermoelectric properties of double perovskites Li2ScAu (Br/I)6 for energy harvesting applications

Li-based double perovskites (DPs) are extensively studied due to their potential applications for solar cells and thermoelectric devices. In the current paper, I have explored the electronic, optical, transport, and mechanical properties of Li2ScAu (Br/I)6 by density functional theory (DFT) based calculations. The tolerance factor and Born Criteria have been assumed for structural and mechanical stability. In contrast, energy and phonons band structures are examined for thermodynamic and dynamic (Lattice vibration) stabilities. The band gaps of 1.96 eV and 1.42 eV for Li2ScAuBr6 and Li2ScAuI6 fall the absorption bands in the visible zone. The optical characteristics are addressed in the energy range of 0–5.0 eV. The low lattice thermal conductivity, large Seebeck coefficient, and electrical conductivity enhance the figure of merit (ZT) scale that increasse their importance for thermoelectric generators.

A systematic first-principles investigation of the structural, electronic, mechanical, optical, and thermodynamic properties of Half-Heusler ANiX (ASc, Ti, Y, Zr, Hf; XBi, Sn) for spintronics and optoelectronics applications.

This paper is the first to look at the structural, electronic, mechanical, optical, and thermodynamic properties of the ANiX (ASc, Ti, Y, Zr, Hf; XBi, Sn) half-Heusler (HH) using DFT based first principles method. The lattice parameters that we have calculated are very similar to those obtained in prior investigations with theoretical and experimental data. The positive phonon dispersion curve confirm the dynamical stability of ANiX (ASc, Ti, Y, Zr, Hf; XBi, Sn). The electronic band structure and DOS confirmed that the studied materials ANiX (ASc, Ti, Y, Zr, Hf; XBi, Sn) are direct band gap semiconductors. The investigation also determined significant constants, including dielectric function, absorption, conductivity, reflectivity, refractive index, and loss function. These optical observations unveiled our compounds potential utilization in various electronic and optoelectronic device applications. The elastic constants were used to fulfill the Born criteria, confirming the mechanical stability and ductility of the solids ANiX (ASc, Ti, Y, Zr, Hf; XBi, Sn). The calculated elastic modulus revealed that our studied compounds are elastically anisotropic. Moreover, ANiX (ASc, Ti, Y, Zr, Hf; XBi, Sn) has a very low minimum thermal conductivity (Kmin), and a low Debye temperature (θD), which indicating their appropriateness for utilization in thermal barrier coating (TBC) applications. The Helmholtz free energy (F), internal energy (E), entropy (S), and specific heat capacity (Cv) are determined by calculations derived from the phonon density of states.

Computational study to investigate effectiveness of titanium substitution in CaFeH3 perovskite-type hydride: An approach towards advanced hydrogen storage system

In recent years, there has been increased interest in hydrogen storage due to the numerous advantages hydrogen offers as an energy source. This study explores the structural, hydrogen storage, electronic, elastic, mechanical, and optical properties of Ca1-xTixFeH3 through DFT. After Ti substitution in the host material, structure phase transformation occurs: cubic → pseudo-cubic → cubic. Study compounds are thermodynamically stable and experimentally synthesizable according to the calculated negative formation energies. Gravimetric hydrogen storage capacities for different concentrations of Ti (x = 0, 0.11, 0.33, 0.55, 1) were calculated as 2.963, 2.938, 2.843, and 2.753 wt%, respectively. The investigation focuses on understanding the material's BS, Fermi level, and DOS, elucidating its metallic characteristics, and non-zero DOS at the Fermi level contributing to electrical and thermal conductivity. Elemental partial density of states reveals hybridization effects with Ti doping, affecting the valence band's atomic contributions. Using cubic symmetry, C11, C12, and C14 elastic constants were used to describe mechanical characteristics, and the Born criteria were met. Thus, mechanical stability was demonstrated for these compounds. Optical analyses exhibit changes concerning Ti concentrations and energy levels, including absorption spectra, conductivity, reflectivity, dielectric function, refractive index, energy loss function, and extinction coefficient. These findings shed light on the material's response to incident radiation and potential applications in hydrogen storage and optoelectronic devices.

Mechanical and thermoelectric properties of ZrX2 and HfX2 (X = S and Se) from Van der Waals density-functional theory

The structural, mechanical, and thermoelectric characteristics of layered transition metal dichalcogenides MX2 (M = Zr, Hf; X = S, Se) have been studied using density functional theory along with van der Waals correction. The exchange-correlation functional, enhanced with corrections for van der Waals interactions, has been evaluated for the hexagonal bulk structures of these materials. The analysis of elastic properties reveals that these compounds exhibit brittleness at zero pressure and conform to Born's criteria for mechanical stability. Examination of elastic constants and moduli suggests that the compounds possess reasonable machinability, moderate hardness, and anisotropy in terms of sound velocity. Transport properties, including the Seebeck coefficient, electrical conductivity, thermal conductivity, and power factor, have been computed using the semi-classical Boltzmann theory implemented in the BoltzTraP code. All investigated compounds exhibit excellent thermoelectric performance at high temperatures. This result suggests that our compounds are highly promising candidate for practical utilization in the thermoelectric scope.

Novel hard and unusual superconducting monoclinic phase of FeB2C2: An ab initio evolutionary study

This study focuses on conducting an ab initio evolutionary investigation to search for stable polymorphs of iron diborocarbides with the formula FeB2C2. We also examined other forms of C contents, including FeB3C and FeBC3. Our findings reveal that the lowest energetic structure of FeB2C2 is a semimetallic monoclinic phase with a space group (s.g.) of C2/m and a metastable metallic phase of FeB2C2 is an orthorhombic structure with s.g. of Pmmm. In addition, structural and relative properties of FeB3C and FeBC3 are performed and discussed to compare with FeB2C2. All predicted structures are dynamically and elastically stable, verified without negative phonon frequency and Born criteria, respectively. We also analyzed the energetic stability through calculated cohesive and formation energies, which showed that C2/m-FeB2C2 is stable at low pressure. Interestingly, the C2/m and Pmmm phases of FeB2C2 are hard materials with Vickers hardness (Hv) of 22.40 and 27.52 GPa, respectively. Additionally, we examined the electron–phonon coupling of both FeB2C2 phases. Unexpectedly, we found that the semimetallic C2/m-FeB2C2 phase is a superconductor with a significant superconducting temperature (Tc) exceeding 6 K. These findings provide some novel results for the Fe–B–C system and pave the way for investigating other metal borocarbides and related ternary compounds.

First-principles investigations on the physical properties of the double perovskite Cs2OsI6

The double perovskites, as a novel material with promising applications in solar cells, have garnered significant research interest. The mechanical, electrical, optical, and thermodynamic characteristics of Cs2OsI6 are systematically studied using first-principles calculations. The material's mechanical stability satisfies the Born criteria, and it exhibits commendable elasticity and anisotropy. The application of the HSE06 hybrid functional reveals that Cs2OsI6 has a direct band gap of 1.14 eV at the Γ-point, with electronic states primarily originating from the I-p orbitals and Os-d orbitals. The optical properties, including the dielectric function, refractive index, and absorption coefficient, indicate that it has a strong UV absorption capacity. The thermodynamic properties, including the Debye temperature, heat capacity, enthalpy, entropy, and free energy, conform to the laws of thermodynamics. The results indicate that Cs2OsI6 exhibits good stability with changes in temperature. In addition, it has a suitable band gap and a strong light absorption coefficient, making it suitable for photovoltaic applications. It has great potential to be a candidate for perovskite solar cell materials.

Study of structural, dynamical stability, electronic magnetic and optical properties of RbSnO3 oxide perovskite compound using the density functional theory approach

This study investigates the structural, phonon, elastic, electronic, magnetic and optical properties of cubic perovskite RbSnO3. The calculations are based on the linearized augmented plane wave method with total potential (FP-LAPW), implemented in the Wien2k code; two approximations are used for calculate properties, PBE-GGA and TB-mBJ . The values of the tolerance factor and the formation energy of this material indicate that it is stable in the cubic structure of Pm3̅m symmetry. The Born criteria for the compound under study confirm its mechanical stability, while its phonon dispersion curves confirm its dynamic stability. The results of the electronic and magnetic properties show that the compound is ferromagnetic (FM) semi-metallic (DM) with semiconductor behavior in the majority spin channel and with an indirect gap in the M → Γ direction and having a total magnetic moment equal to 1 μB and a Curie temperature equal to 527 K. Optical spectra of the compound show high optical conductivity in the infrared region and towards the end of the spectrum at around 6 eV, high reflection in the infrared region with a maximum at 0.25 eV, and high absorption in the ultraviolet region at 6 eV. In view of these results, the RbSnO3 perovskite can be a promising candidate for spintronics applications as it can be used in optical devices working in the ultraviolet (UV) light region.

Study of mechanical, thermodynamic, thermoelectric, and optical properties of Cs2SbAuX6 (X = Cl, Br, I) for energy harvesting applications

The inorganic double perovskites (DPs) Cs2SbAuX6 (X = Cl, Br, I) are an emerging applicant for solar cells, optoelectronic, and thermoelectrics to acquire clean energy. Therefore, the present research thoroughly addresses the mechanical, thermodynamic, optical, and thermoelectric characteristics by modified Becke and Johnson potential of Trans and Balaha (TB-mBJ) and BoltzTraP code. The structural stability is narrated from the tolerance factor and thermodynamic stability by formation energy. Born criteria assure the mechanical existence of cubic structures. The Cs2SbAu(Cl/Br)6 is ductile, and Cs2SbAuI6 has brittle behavior with a metallic nature. The band structures analysis reports the narrow band gaps for Cl/Br and the zero band gap for I-based DPs. The optical properties are studied by dielectric constants, absorption bands, refractive index, and other dependent optical parameters. Lastly, thermoelectric characteristics regarding Seebeck coefficient, electrical conductivity, power factor, thermal conductivity, and figure of merit in the temperature range 200–600K are analyzed. ZT's significant value at room temperature makes them potential candidates for thermoelectric generators.