Thermoelectric, Structural, Optoelectronic and Magnetic properties of double perovskite Sr2CrTaO6: First principle Study

Haid, S.; Benstaali, W.; Abbad, A.; Bouadjemi, B.; Bentata, S.; Aziz, Z.

doi:10.1016/j.mseb.2019.05.013

Cited by 76 publications

(25 citation statements)

References 25 publications

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“…The electronic properties of the compound can be characterized by the energy band structure and the density of states (DOS) to analyze the material nature. 28 The electronic band structure of In the conduction band, the Ta atom is responsible for the bands in the region of 2.5 to 4 eV. The bands occurring inside the higher energy level of the conduction band are due to the hybridization between the Sb/Bi atoms with a small aggregate of Sr atom.…”

Section: Electronic Propertiesmentioning

confidence: 99%

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Investigated the structural, optoelectronic, mechanical, and thermoelectric properties of Sr ₂ BTaO ₆ (B = Sb, Bi) for solar cell applications

Manzoor

Bahera

Sharma

et al. 2022

Intl J of Energy Research

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Density functional theory was used to investigate the unit structure of Sr 2 BTaO 6 (B = Sb, Bi) double perovskite oxides. The full-potential linearized augmented plane wave technique is used to calculate structural, electronic, electron localization function (ELF), mechanical, optical, and thermoelectric, properties. We optimized the compounds at ground level by using the Murnaghan equation of state. Additionally, the formation, cohesive energy, and Goldschmidt tolerance factor were calculated to assure the structure's stability.With the aid of symmetric lines, we examined the Sr 2 BTaO 6 (B = Sb, Bi) were found to be semiconductors with indirect band gaps of 2.066 and 0.972 eV, correspondingly. To analyze the bonding in the material and also the magnitude of charge transformation from inter-band and intra-band, we considered the electron localization function (ELF). The independent elastic coefficient (C ij ), and other parameters were calculated for the material's mechanical stability. To achieve the maximum absorption coefficient, the optical properties with all parameters were computed in given double perovskites materials. Lastly, The BoltzTrap code is also used to compute transport characteristics like as the Seebeck coefficient (S), a figure of merit (ZT), electrical conductivity (σ/τ), power factor (PF), and thermal conductivity (κ/τ). Sr 2 BiTaO 6 appears to be a more promising material as compared to Sr 2 SbTaO 6 for thermal devices based on ZT estimates against chemical potential and carriers' concentrations. All computed properties outcomes advocated that these materials are an attractive source for thermal devices as well as solar applications.

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Section: Electronic Propertiesmentioning

confidence: 99%

“…Because of its stunning features, such as electronic, TE, and superconductivity, oxide-based double perovskites have piqued attention in a variety of technologically relevant disciplines, applied, and fundamental areas of material research. 27,28 Recently, TE behaviors of 3D-metal-based double perovskites such as La 2 CuMnO 6, 29,30…”

Section: Introductionmentioning

confidence: 99%

Investigated the structural, optoelectronic, mechanical, and thermoelectric properties of Sr ₂ BTaO ₆ (B = Sb, Bi) for solar cell applications

Manzoor

Bahera

Sharma

et al. 2022

Intl J of Energy Research

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“…Our findings are in good agreement with the published experimental value as well as the theoretical value in ref. 23–32 and 49–51. Due to the presence of heavy element Bi, the SOC effect was included to accurately describe the band structures.…”

Section: Resultsmentioning

confidence: 99%

Physical, optoelectronic and thermoelectric characteristics of double perovskite (Sr₂ScBiO₆) for green energy technology using ab initio computations

Singh,

Abraham,

Alofi

et al. 2023

RSC Adv.

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“…The computations were performed using the WIEN2k code within the DFT and the FP‐LAPW method. [ 17 ] In FP‐LAPW approach, the unit cell of the investigated material is partitioned in two parts, the first is composed of interstitial portions in spheres and the second consists of muffin‐tin (MT) spheres (nonoverlapping). [ 18 ] In the MT spheres, the wave function was enhanced into spherical harmonics as a basis set by setting l max = 10.…”

Section: Computational Methodologymentioning

confidence: 99%

Physical Properties of Sr₂MWO₆ (M=Ca, Mg) for Renewable Energy Applications

Aziz

Arshad

Aldaghfag

et al. 2022

Physica Status Solidi (b)

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Herein, the physical properties of Sr2MWO6 (M = Ca, Mg) double perovskite oxides are evaluated using an ab initio technique with full‐potential linearized augmented plane wave (FP‐LAPW) method. It is revealed that Sr2CaWO6 and Sr2MgWO6 are direct bandgap (Eg) compounds with Eg of 4.4 and 4.3 eV, respectively. The stability of Sr2MWO6 (M = Ca, Mg) compounds is in cubic lattices, which is ensured by calculating the tolerance factor (τ) and formation energy (ΔH). The optical features such as dielectric constants (ε1, ε2), optical conductivity σ(ω), refractive index n(ω), absorption coefficient α(ω), extinction coefficient k(ω), and reflectivity R(ω) are computed within the energy span of 0–10 eV. Finally, BoltzTrap code is utilized for the calculations of thermoelectric (TE) properties and the calculated values of figure of merit (ZT) for Sr2CaWO6 and Sr2MgWO6 are 0.7775 and 0.7471, correspondingly. The analysis of optical and TE characteristics indicates that the Sr2MWO6 (M = Ca, Mg) compounds are suitable for ultraviolet photodetectors, solar cells, and TE applications.

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Thermoelectric, Structural, Optoelectronic and Magnetic properties of double perovskite Sr2CrTaO6: First principle Study

Cited by 76 publications

References 25 publications

Investigated the structural, optoelectronic, mechanical, and thermoelectric properties of Sr ₂ BTaO ₆ (B = Sb, Bi) for solar cell applications

Investigated the structural, optoelectronic, mechanical, and thermoelectric properties of Sr ₂ BTaO ₆ (B = Sb, Bi) for solar cell applications

Physical, optoelectronic and thermoelectric characteristics of double perovskite (Sr₂ScBiO₆) for green energy technology using ab initio computations

Physical Properties of Sr₂MWO₆ (M=Ca, Mg) for Renewable Energy Applications

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Thermoelectric, Structural, Optoelectronic and Magnetic properties of double perovskite Sr2CrTaO6: First principle Study

Cited by 76 publications

References 25 publications

Investigated the structural, optoelectronic, mechanical, and thermoelectric properties of Sr 2 BTaO 6 (B = Sb, Bi) for solar cell applications

Investigated the structural, optoelectronic, mechanical, and thermoelectric properties of Sr 2 BTaO 6 (B = Sb, Bi) for solar cell applications

Physical, optoelectronic and thermoelectric characteristics of double perovskite (Sr2ScBiO6) for green energy technology using ab initio computations

Physical Properties of Sr2MWO6 (M=Ca, Mg) for Renewable Energy Applications

Contact Info

Product

Resources

About

Investigated the structural, optoelectronic, mechanical, and thermoelectric properties of Sr ₂ BTaO ₆ (B = Sb, Bi) for solar cell applications

Investigated the structural, optoelectronic, mechanical, and thermoelectric properties of Sr ₂ BTaO ₆ (B = Sb, Bi) for solar cell applications

Physical, optoelectronic and thermoelectric characteristics of double perovskite (Sr₂ScBiO₆) for green energy technology using ab initio computations

Physical Properties of Sr₂MWO₆ (M=Ca, Mg) for Renewable Energy Applications