Investigation of structural, opto-electronic, mechanical and thermoelectric properties of Rb-based fluoro-perovskites RbXF3 (X = Rh, Os, Ir) via first-principles calculations

Khan, Umar Ayaz; Abdullah, .; Sarker, Mahidur R.; Khan, Noor; Khan, Sajid; Al‐Humaidi, Jehan Y.; Tirth, Vineet; Refat, Moamen S.; Zaman, Abid; Algahtani, Ali; Alsuhaibani, Amnah Mohammed; Ullah, Farhad

doi:10.1016/j.jscs.2023.101627

Cited by 11 publications

(3 citation statements)

References 42 publications

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“…The computed phonon band structure shows that KRuF3 and RuOsF 3 perovskite compounds are kinetically stable. Our results are an analogy to RbXF 3 (X = Ir, Os, and Rh) and other previous studies. , …”

Section: Resultssupporting

confidence: 92%

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First-Principles Insights into Structural, Optoelectronic, and Elastic Properties of Fluoro-Perovskites KXF₃ (X = Ru, Os)

Al-Humaidi,

Iqbal,

Abdullah

et al. 2023

ACS Omega

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The need for new and better semiconductor materials for use in renewable energy devices motivates us to study KRuF3 and KOsF3 fluoride materials. In the present work, we computationally studied these materials and elaborate their varied properties comprehensively with the assistance of density functional theory-based techniques. To find the structural stability of these under-consideration materials, we employed the Birch–Murnaghan fit, while their electronic characteristics were determined with the usage of modified potential of Becke–Johnson. During the study, it became evident from the band-structure results of the KRuF3 and KOsF3 materials that both present an indirect semiconductor nature having the band gap values of 2.1 and 1.7 eV, respectively. For both the studied materials, the three essential elastic constants were determined first, which were further used to evaluate all the mechanical parameters of the studied materials. From the calculated values of Pugh’s ratio and Poisson’s ratio for the KRuF3 and KOsF3 materials, both were verified to procure the nature of ductility. During the study, we concluded from the results of absorption coefficient and optical conduction in the UV energy range that both the studied materials proved their ability for utilization in the numerous future optoelectronic devices.

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Section: Resultssupporting

confidence: 92%

“…Our results are an analogy to RbXF 3 (X = Ir, Os, and Rh) and other previous studies. 24,25 Electronic Properties. The electronic properties, of the compounds facilitate researchers to know about their nature and also provide enough information to forecast about the properties, which a material will display.…”

Section: ■ Introductionmentioning

confidence: 99%

First-Principles Insights into Structural, Optoelectronic, and Elastic Properties of Fluoro-Perovskites KXF₃ (X = Ru, Os)

Al-Humaidi,

Iqbal,

Abdullah

et al. 2023

ACS Omega

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“…The negative values in the real curve indicate that the materials change from dielectric behavior to metallic behavior. 63 The obtained curves from the imaginary component are plotted in Fig. 5(b), with the thresholds starting around 1.1, 1.0, and 0.9 eV, agreeing with previous trends seen in the dielectric spectra of MASnI 3 .…”

Section: Resultssupporting

confidence: 86%

Three component superlattice enhanced stability for photovoltaic applications: a first principles study

Liu,

Luo

2024

Mater. Adv.

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Synthesis and Optical Properties of Potassium‐Based Wide‐Bandgap Mixed–Halide Perovskite KPbF₂Cl Nanorods

Samanta,

Chattaraj,

Santra

et al. 2023

Physica Rapid Research Ltrs

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ABX3 halide‐perovskites (HPs) have emerged as promising alternatives for optoelectronic devices owing to their excellent properties and low cost. Generally, A is either Cs or an organic molecule while B is Pb, or Sn and X = I, Br, or Cl. Here, we have performed ab‐initio calculations on K‐based new HP with X as a mixture of F and Cl. Solid‐state synthesis led to a mixed KPbF2Cl HP with an orthorhombic structure as determined from X‐ray diffraction and energy dispersive X‐ray spectroscopy. The high formation energy (‐0.546 eV/atom) shows excellent stability of this HP. Scanning electron microscopy reveals rodlike structures while X‐ray photoelectron spectroscopy is performed for chemical analysis. Diffuse reflectance shows it to have a wide band gap of ∽4 eV, in good agreement with the band‐structure calculations. Further, we find a strong photoluminescence peak at ∽340 nm for radiative recombination of free excitons along with a broad emission peaking at ∽450 nm owing to the involvement of self‐trapped excitons associated with lattice distortion. Our finding of this stable HP could lead to high‐frequency applications, along with other applications such as transparent and low‐loss optical windows, prisms etc. as well as development of novel optical materials by doping.This article is protected by copyright. All rights reserved.

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Investigation of structural, opto-electronic, mechanical and thermoelectric properties of Rb-based fluoro-perovskites RbXF3 (X = Rh, Os, Ir) via first-principles calculations

Cited by 11 publications

References 42 publications

First-Principles Insights into Structural, Optoelectronic, and Elastic Properties of Fluoro-Perovskites KXF₃ (X = Ru, Os)

First-Principles Insights into Structural, Optoelectronic, and Elastic Properties of Fluoro-Perovskites KXF₃ (X = Ru, Os)

Three component superlattice enhanced stability for photovoltaic applications: a first principles study

Synthesis and Optical Properties of Potassium‐Based Wide‐Bandgap Mixed–Halide Perovskite KPbF₂Cl Nanorods

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Investigation of structural, opto-electronic, mechanical and thermoelectric properties of Rb-based fluoro-perovskites RbXF3 (X = Rh, Os, Ir) via first-principles calculations

Cited by 11 publications

References 42 publications

First-Principles Insights into Structural, Optoelectronic, and Elastic Properties of Fluoro-Perovskites KXF3 (X = Ru, Os)

First-Principles Insights into Structural, Optoelectronic, and Elastic Properties of Fluoro-Perovskites KXF3 (X = Ru, Os)

Three component superlattice enhanced stability for photovoltaic applications: a first principles study

Synthesis and Optical Properties of Potassium‐Based Wide‐Bandgap Mixed–Halide Perovskite KPbF2Cl Nanorods

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Product

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First-Principles Insights into Structural, Optoelectronic, and Elastic Properties of Fluoro-Perovskites KXF₃ (X = Ru, Os)

First-Principles Insights into Structural, Optoelectronic, and Elastic Properties of Fluoro-Perovskites KXF₃ (X = Ru, Os)

Synthesis and Optical Properties of Potassium‐Based Wide‐Bandgap Mixed–Halide Perovskite KPbF₂Cl Nanorods