First-principle insight into the structural, electronic, elastic and optical properties of Cs-based double perovskites Cs<sub>2</sub>XCrCl<sub>6</sub> (X = K, Na)

Al‐Humaidi, Jehan Y.; Ullah, Abd; Khan, Noor; Iqbal, Javed; Khan, Sajid; Algahtani, Ali; Tirth, Vineet; Al‐Mughanam, Tawfiq; Refat, Moamen S.; Zaman, Abid

doi:10.1039/d3ra03706a

Cited by 22 publications

(3 citation statements)

References 46 publications

(41 reference statements)

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“…The calculated values are presented in Table . The negative values of the formation energies show that these materials can be synthesized …”

Section: Resultsmentioning

confidence: 99%

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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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“…The calculated values are presented in Table . The negative values of the formation energies show that these materials can be synthesized …”

Section: Resultsmentioning

confidence: 99%

“…The negative values of the formation energies show that these materials can be synthesized. 22 Phonon Spectra. For the fabrication of a real device, material stability is very important.…”

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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“…It is an important characteristic of band gap-dependent absorption behavior, such as determining the absorption threshold or edge, which indicates the point at which electromagnetic waves begin to absorb. The Kramers-Kronig dispersion relation has been used widely in measuring speci c substances to calculate which represents the real part of the dielectric function [20]. Figure 1.6 depicts the estimated dielectric properties of AlCaF 3 and AlCdF 3 and their optical properties.…”

Section: Dielectric Functionmentioning

confidence: 99%

DFT-based ab initio study of the electronic, optical and thermodynamics properties of Al based fluoro-perovskite AlMF3 (M= Ca and cd)

Zaman,

Riaz,

Ghani

et al. 2024

Preprint

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Ab initio Density Functional Theory (DFT) calculations using the full-potential linearized augmented plane wave (FP-LAPW) method with the generalized gradient approximation and Hubbard-U term were used to investigate the structural, elastic, electronic, and optical properties of Al-based fluoro perovskite compounds AlMF3 (M = Ca and Cd). With a careful investigation of the contribution from various bands utilizing total and partial density of state curves, electronic band structure analysis identified AlCaF3 and AlCdF3 as direct band gap materials. Calculations of optical spectra spanning 0 to 40 eV were done, including real and imaginary parts of the dielectric function, optical reflectivity, absorption coefficient, optical conductivity, refractive index, and extinction coefficients. Because of their unique optical properties, the materials have potential applications in optoelectronic devices.

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Electronic Structural, Optical and Elastic Properties of K-Based Lead-Free Perovskites KXF3 (X = Nb, Ti, Zr) via DFT Computational Approach

Al-Humaidi,

Abdullah,

Amina

et al. 2023

J Inorg Organomet Polym

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First-principle insight into the structural, electronic, elastic and optical properties of Cs-based double perovskites Cs₂XCrCl₆ (X = K, Na)

Abstract: This study communicates the theoretical investigations on the cubic double perovskite compounds Cs2XCrCl6 (X = K or Na).

Cited by 22 publications

References 46 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)

DFT-based ab initio study of the electronic, optical and thermodynamics properties of Al based fluoro-perovskite AlMF3 (M= Ca and cd)

Electronic Structural, Optical and Elastic Properties of K-Based Lead-Free Perovskites KXF3 (X = Nb, Ti, Zr) via DFT Computational Approach

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First-principle insight into the structural, electronic, elastic and optical properties of Cs-based double perovskites Cs2XCrCl6 (X = K, Na)

Abstract: This study communicates the theoretical investigations on the cubic double perovskite compounds Cs2XCrCl6 (X = K or Na).

Cited by 22 publications

References 46 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)

DFT-based ab initio study of the electronic, optical and thermodynamics properties of Al based fluoro-perovskite AlMF3 (M= Ca and cd)

Electronic Structural, Optical and Elastic Properties of K-Based Lead-Free Perovskites KXF3 (X = Nb, Ti, Zr) via DFT Computational Approach

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First-principle insight into the structural, electronic, elastic and optical properties of Cs-based double perovskites Cs₂XCrCl₆ (X = K, Na)

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)