Tailoring structural, electronic, elastic and optical properties of Strontium-based XSrO₃ (X = Rb, Cs) oxide perovskites employing density functional theory

Physica Scripta, Год журнала: 2024, Номер 99(3), С. 035939 - 035939

Опубликована: Фев. 2, 2024

Abstract The structural, electrical, optical, and elastic characteristics of Strontium-based oxide perovskites, specifically RbSrO 3 CsSrO , have been meticulously examined using the Wien2k package inside density functional theory (DFT) framework. Our structural analysis has confirmed stability these compounds, indicating that they adopt a cubic crystal structure belonging to pm-3m (#221) space group. Moving on their electrical characteristics, band shape, state calculated, which collectively point metallic both . Additionally, delving into properties materials, considering constants, bulk modulus, anisotropy factor, Poisson’s ratio, Pugh’s ratio. in particular, sheds light ductile character optoelectronic while ionic is resolved through evaluation Cauchy pressure. Furthermore, optical investigated, covering several factors, including refractive index, dielectric function, absorption coefficient, reflectivity, conductivity within an energy range spanning from 0 eV 15 eV. comprehensive compounds reveals potential as promising candidates for devices, showcasing diverse favorable this regard.

Язык: Английский

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Predicting Optoelectronic, Transport and 3D-Elastic Properties of RbKTiX6 (X = Cl, Br, I) Perovskites for Energy Applications

Journal of Inorganic and Organometallic Polymers and Materials, Год журнала: 2024, Номер 34(8), С. 3893 - 3906

Опубликована: Апрель 11, 2024

Язык: Английский

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Optoelectronic, thermoelectric and 3D-Elastic properties of lead-free inorganic perovskites CsInZrX₆ (I, Cl and Br) for optoelectronic and thermoelectric applications

Physica Scripta, Год журнала: 2024, Номер 99(8), С. 085936 - 085936

Опубликована: Июль 10, 2024

Abstract Halide perovskite materials have recently gained worldwide attention since they offer a new cost-effective way to generate renewable and green energy. In the current work, structural, electrical, elastic, optical thermoelectric properties of perovskites CsInZrX 6 (I, Cl Br) were explored by density-functional theory (DFT). The results indicated that computed lattice parameters agree really well with experimental theoretical results. Moreover, band structure profile strongly suggests compounds exhibit semiconducting nature direct gap. analysis their reveals possess low reflectivity (below 23%) high absorption coefficient (10 cm −1 ). This is also supported evaluation calculated elastic constants related in cubic which show these are brittle, mechanically stable covalent bonds. On other hand, addition exhibiting outstanding optoelectronic mechanical characteristics, CsInZrCl possesses dynamical stability, making it promising candidate for application various devices except solar cells due its relatively large bandgap. Furthermore, BoltzTraP software was used compute materials’ properties, values figure merit (ZT) CsInZrBr 6, CsInZrI being 0.76, 0.73 0.725, respectively. strong indication potential applications.

Язык: Английский

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Tuning the essential physical properties of KTaO3 through sulfur, selenium doping, and oxygen vacancy: A first principle investigation

Journal of Physics and Chemistry of Solids, Год журнала: 2024, Номер 194, С. 112213 - 112213

Опубликована: Июль 22, 2024

Язык: Английский

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Investigating the structural, elastic, and optoelectronic properties of LiXF3 (X = Cd, Hg) using the DFT approach for high-energy applications

Optical and Quantum Electronics, Год журнала: 2023, Номер 56(2)

Опубликована: Дек. 14, 2023

Язык: Английский

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Structural, electronic, and optical characteristics of BaXCl3 (X = Li, Na) perovskites

Materials Science and Engineering B, Год журнала: 2024, Номер 308, С. 117578 - 117578

Опубликована: Июль 16, 2024

Язык: Английский

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First-Principles Calculations to Investigate Magnetic, Electronic, and Thermoelectric Response of Europium-Based Half Metallic Ternary Zintl Compounds EuMg2X2 (X=Sb and Bi)

Journal of Physics and Chemistry of Solids, Год журнала: 2024, Номер unknown, С. 112519 - 112519

Опубликована: Дек. 1, 2024

Язык: Английский

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Strain modulated physical properties of double perovskite Rb2InGaCl6 for the possible energy applications.

Physica B Condensed Matter, Год журнала: 2025, Номер unknown, С. 416975 - 416975

Опубликована: Янв. 1, 2025

Язык: Английский

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First‐Principles Investigation of Structural, Elastic, Electronic, and Optical Properties of AcMO₃ (M = B, Sc) Perovskites

physica status solidi (b), Год журнала: 2025, Номер unknown

Опубликована: Фев. 16, 2025

In this study, a detailed exploration of the structural, elastic, electronic, and optical properties AcMO 3 (M = B, Sc) perovskites is offered, utilizing first‐principles calculations with both generalized gradient approximation (GGA) modified Becke–Johnson (mBJ) methods. The negative formation cohesive energies these compounds confirm their thermodynamic stability. calculated value Goldschmidt's tolerance factor 0.99 for materials, indicating structural stabilities in cubic phases. investigations elastic convey AcBO to be more resistant pressure‐induced volume changes, shape deformation, rigid compared AcScO . Further, they are found brittle nature show anisotropic behavior. Additionally, higher Debye temperature suggests stiffer atomic bonds potentially superior thermal conductivity. electronic structure analysis identifies direct bandgap 0.785 eV 3.434 within GGA framework while values increase 1.900 4.69 eV, respectively, application mBJ method, showing semiconducting nature. analyses significant UV absorption, absorption coefficients far exceeding respective bandgaps.

Язык: Английский

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Transition metal induced magnetic semiconductor-half metallic-metallic transformation of ferromagnetic LaβO3 (β = Cr, Mn, Fe): A DFT insights

Materials Science and Engineering B, Год журнала: 2025, Номер 317, С. 118161 - 118161

Опубликована: Фев. 27, 2025

Язык: Английский

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