Pressure-induced elastic, mechanical and opto-electronic response of RbCdF3: A comprehensive computational approach

Ilyas, Iqral; Zafar, A. A.; Ullah, Hafiz Muhammad Naeem; Rizwan, Muhammad; Usman, Zahid; Gillani, S.S.A.

doi:10.1016/j.jpcs.2022.110642

Cited by 19 publications

(4 citation statements)

References 35 publications

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“…RbCdF 3 has an indirect bandgap, where theoretical calculations place the bandgap of the RbCdF 3 host between 2.9 and 6.8 eV. [31][32][33][34] Comparison of the extinction coefficient for samples activated with 1% Mn and 0.01% Mn (Figure S2, Supporting Information) revealed that the absorption onset was not related to the bandgap of the RbCdF 3 host, where the optical bandgap energy was at least 6 eV. We posit that the sub-bandgap absorption band instead arises due to optical transitions from the Mn 2+ ions to the conduction band (CB) of the RbCdF 3 host.…”

Section: Resultsmentioning

confidence: 99%

Long‐Lived UV‐Rewritable Luminescent Memory in a Fluoroperovskite Crystal

Schuyt,

Williams,

Chong

2023

Advanced Optical Materials

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Photostimulated luminescence phosphors are promising candidates for next‐generation optical data storage devices. Herein, optically‐reversible luminescence modulation is demonstrated using UV wavelengths in the fluoroperovskite RbCdF3:Mn, where the modulation is mediated by photostimulated luminescence processes. UV‐C stimulation enhances the luminescence from Mn2+ centers and simultaneously fills electron traps. This charging process occurs via electron transfer from Mn2+ ions to fluorine vacancies, yielding Mn3+ ions and F‐centers, and is mediated by conduction band transport. UV‐A stimulation restores the material to the initial state. This discharging process occurs via electron transfer from F‐centers to Mn3+ ions and is similarly mediated by conduction band transport. Moreover, the discharging process manifests Mn2+ photostimulated luminescence. The primary trap state has activation energies in the range 1.46 to 1.73 eV and has room temperature lifetimes exceeding 40 000 years. A kinetic model is presented and evaluated that accurately describes the charge transport and luminescence properties of the material. Thus, a material is presented via which ultra‐long term, multi‐level luminescent data storage can be realized, and a model via which precise control over the luminescence modulation and photostimulated luminescence intensities can be achieved.

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Section: Resultsmentioning

confidence: 99%

Long‐Lived UV‐Rewritable Luminescent Memory in a Fluoroperovskite Crystal

Schuyt,

Williams,

Chong

2023

Advanced Optical Materials

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“…A high value of G / B indicates a tendency of brittleness, while a low value indicates better ductility. The critical value that distinguishes ductile and brittle materials has been evaluated to be equal to 0.57 [35]. Based on the calculated elastic constants, the G and B of CSP can be obtained by Voigt–Reuss–Hill (VRH) approximation [36].…”

Section: Discussionmentioning

confidence: 99%

Improved ductility of Mg–3Gd–0.6Zr alloy by cuboid-shaped phase: Experiments and first-principle calculations

Chen

Wang

Jiang

et al. 2023

Materials Science and Technology

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A casting Mg–3Gd–0.6Zr alloy was designed to evaluate the effect of cuboid-shaped phase on its mechanical properties. The morphology of cuboid-shaped phase was correlated with the directional covalent bonding between Gd atoms and H atoms along <100 > directions. The cuboid-shaped phase can be eliminated by a designed annealing treatment, without grain coarsening simultaneously. The ductility of as-cast alloy is about 20% higher than that of the annealed one. The improvement of ductility was caused by cuboid-shaped phase in three aspects: first-principle calculations, hydrogen embrittlement and crystal imperfections.

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“…Elastic parameters functionally analyze the behavior of substances and evaluate the mechanical durability of different phases of crystal structure [45]. With computed elastic constants, important details about toughness, strength, stiffness, and the bond behavior within a crystal can be evaluated.…”

Section: Elastic and Mechanical Propertiesmentioning

confidence: 99%

First principles computation of novel hydrogen-doped CsSrO₃ with excellent optoelectronic properties as a potential photocatalyst for water splitting

Zafar,

Zeba,

Zaman

et al. 2024

Phys. Scr.

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This research exhaustively inquired about the structural, photocatalytic, mechanical, and optoelectronic characteristics of the cubic perovskite CsSrO3-x Hx with the CASTEP code's implementation of the GGA-PBE formalism. It aims to examine the characteristics of CsSrO3-xHx cubic perovskite with varied concentrations of substituents (x = 0, 0.3, 0.6, 0.9, 1.2, 1.5, 1.8, 2.1, 2.4, 2.7, and 3.0). The stability and synthesizability of the compound are guaranteed by the values of elastic constants and negative formation enthalpies. As H-insertion increases, there are variations in the values of anisotropy and elastic moduli. A semiconductor's wide bandgap narrows as dopant concentration rises, changing its nature from indirect to direct. The findings imply that the compound’s electronic characteristics can be altered through the application of dopants, rendering them appropriate for a range of optoelectronic uses. The inclusion of hydrogen caused the structural change from cubic to tetragonal and orthorhombic. The distortion caused the lattice parameters to vary in values. Tolerance factor lies in range of 0.7-1 that ensures structural stability of CsSrO3-x Hx. Our computed results reveal the anisotropic nature of our compound. The obtained bandgap for CsSrO3-xHx indicates that both O2 evolution and H2 reduction are allowed since the requisite redox potentials are satisfied. Photocatalytic properties of CsSrO2.4H0.6 reveals that it is the best doped system as a potential candidate for water-splitting photocatalysis, as it has equal effectiveness to both oxidation and reduction processes. The bandgap was shown to decrease from 5.33 eV to 2.812 eV at complete hydrogen insertion, which also had an impact on the material's optoelectronic characteristics. All the optical considerations such as dielectric functions, refractive indices, extinction coefficients, optical reflectivity, absorption coefficients, and loss functions are also thoroughly explained. The material exhibits mechanical stability along with ionic and covalent bonding.

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Pressure-induced elastic, mechanical and opto-electronic response of RbCdF3: A comprehensive computational approach

Cited by 19 publications

References 35 publications

Long‐Lived UV‐Rewritable Luminescent Memory in a Fluoroperovskite Crystal

Long‐Lived UV‐Rewritable Luminescent Memory in a Fluoroperovskite Crystal

Improved ductility of Mg–3Gd–0.6Zr alloy by cuboid-shaped phase: Experiments and first-principle calculations

First principles computation of novel hydrogen-doped CsSrO₃ with excellent optoelectronic properties as a potential photocatalyst for water splitting

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Pressure-induced elastic, mechanical and opto-electronic response of RbCdF3: A comprehensive computational approach

Cited by 19 publications

References 35 publications

Long‐Lived UV‐Rewritable Luminescent Memory in a Fluoroperovskite Crystal

Long‐Lived UV‐Rewritable Luminescent Memory in a Fluoroperovskite Crystal

Improved ductility of Mg–3Gd–0.6Zr alloy by cuboid-shaped phase: Experiments and first-principle calculations

First principles computation of novel hydrogen-doped CsSrO3 with excellent optoelectronic properties as a potential photocatalyst for water splitting

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First principles computation of novel hydrogen-doped CsSrO₃ with excellent optoelectronic properties as a potential photocatalyst for water splitting