Unraveling lead-free Fr-based perovskites FrQCl3 (Q = Ca, Sr) and their pressure induced physical properties: DFT analysis for advancing optoelectronic performance

Journal of Physics and Chemistry of Solids, Journal Year: 2024, Volume and Issue: 193, P. 112211 - 112211

Published: July 22, 2024

Language: Английский

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A review of interface engineering characteristics for high performance perovskite solar cells

Deleted Journal, Journal Year: 2024, Volume and Issue: 2, P. 100005 - 100005

Published: April 25, 2024

Language: Английский

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Novel vacancy-ordered RbKGeCl₆ and RbKGeBr₆ double perovskites for optoelectronic and thermoelectric applications: an ab-initio DFT study

Physica Scripta, Journal Year: 2024, Volume and Issue: 99(6), P. 0659c8 - 0659c8

Published: May 22, 2024

Abstract The present study examines the key characteristics of new vacancy-ordered halide double perovskites, RbKGeCl 6 and RbKGeBr , encompassing elastic, structural, mechanical, optoelectronic, thermoelectric properties. Density Functional Theory (DFT) was employed to perform calculation properties, facilitating evaluation their potential applications in optoelectronic devices. DFT conducted using Quantum Espresso package alongside thermo_pw tool BoltzTraP codes. results revealed that two proposed compounds possess both chemical mechanical stability with optimized lattice constants recorded at 10.14 Å 10.72 for respectively. elastic properties materials suggested reasonably high moduli materials. Based on calculated electronic are classified as direct gap semiconductors, energy values 2.11 eV 0.80 GGA-PBE functional. Furthermore, use SCAN approximation yields more reliable 2.51 1.08 respective compounds. exhibited a absorption coefficient significantly low reflectivity within visible-ultraviolet spectrum. These findings strongly suggest promising under applications. materials, particularly figure merit, materials’ merit were found range from 0.73 0.75, respectively, between 300 K 800 K. Despite being lower, these comparable those some well-established including SiGe alloys (0.95), Bi 2 Te 3 (≈0.90), PbTe (≈0.80).

Language: Английский

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Novel KXBr3 (X = Ca, Sr, Ba) lead-free halide perovskites for optoelectronic applications: A DFT investigation of mechanical and optoelectronic properties

Computational Condensed Matter, Journal Year: 2024, Volume and Issue: 40, P. e00928 - e00928

Published: June 18, 2024

Language: Английский

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Vacancy-ordered CsRbGeCl6 and CsRbGeBr6 perovskites as new promising non-toxic materials for photovoltaic applications: A DFT investigation

Chemical Physics, Journal Year: 2024, Volume and Issue: 584, P. 112348 - 112348

Published: June 1, 2024

Language: 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, Journal Year: 2024, Volume and Issue: 99(8), P. 085936 - 085936

Published: July 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.

Language: Английский

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First-principles calculations to investigate structural, elastic, phonon, electronic and optical properties of FrZnF3 Fluoroperovskite for solar applications

Computational and Theoretical Chemistry, Journal Year: 2025, Volume and Issue: unknown, P. 115189 - 115189

Published: March 1, 2025

Language: Английский

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Investigation of energy storage in 2D Dion-Jacobson type materials using promised DFT + U approach

Journal of Energy Storage, Journal Year: 2025, Volume and Issue: 119, P. 116341 - 116341

Published: March 27, 2025

Language: Английский

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The incorporation of Cs and K into the crystal structure of Rb2SnBr6 double perovskite: A DFT perspective

Materials Science in Semiconductor Processing, Journal Year: 2024, Volume and Issue: 186, P. 109044 - 109044

Published: Oct. 30, 2024

Language: Английский

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Properties of the chalcogenide-based double perovskites Ba₂NbBiS₆ and Ba₂TaSbS₆ with respect to structural, electronic and optical aspects

International Journal of Modern Physics B, Journal Year: 2024, Volume and Issue: unknown

Published: May 14, 2024

In this work, we delve into the investigation of structural, electronic, and optical properties Ba 2 NbBiS 6 TaSbS chalcogenide-based double perovskites, which are structured in cubic space group [Formula: see text] form. We have performed first-principles calculations using density functional theory (DFT) to study above properties. The electronic band structure states compound been investigated, their results show that exhibit a semiconducting nature with an indirect energy gap 1.680[Formula: text]eV 1.529[Formula: text]eV, respectively. Furthermore, was conducted on compounds throughout range spanning from 0[Formula: 55[Formula: text]eV. This focused many parameters, including dielectric functions, reflectivity, refractive index, extinction coefficient, conductivity, electron loss. data obtained reveals all demonstrate isotropy polarization. it has noted our absorption inside ultraviolet (UV) region. Consequently, these materials hold promise as potential candidates for various applications, such UV photodetectors, light emitters, power electronics. is primarily attributed inherent limits presence prominent peaks spectral range. brief, chemical mutation techniques employed manipulate characteristics double-sulfide perovskites develop durable environmentally friendly perovskite suitable solar purposes.

Language: Английский

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