DFT Investigations of Structural, Magnetic, Electronic, and Optical Properties of CsEuCl3

Ali, Malak Azmat; Zarin, Hadia; Salam, Sidra; Shah, Anum; Dar, Sajad Ahmad; Khan, Afzal; Murtaza, G.

doi:10.1007/s10948-019-05291-6

Cited by 18 publications

(10 citation statements)

References 34 publications

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“…The calculations in this work were achieved from the solution of Kohn‐Sham equation 28 based on density functional theory 29 as employed in the Wein2k computational code 30 . Wu‐Cohen generalized gradient approximation (GGA), 31 GGA+ U (Hubbard parameter) 32 and Tran‐Blaha modified Becke Johnson (mBJ) 33 potentials were used for exchange‐correlation energies ( E exc ). The optimized lattice parameters were obtained in non‐magnetic (NM), ferromagnetic (FM) and anti‐ferromagnetic (AFM) phases using GGA.…”

Section: Computational Approachmentioning

confidence: 99%

The significance of anti‐fluorite Cs ₂ NbI ₆ via its structural, electronic, magnetic, optical and thermoelectric properties

et al. 2020

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The structural, electronic, magnetic, optical and thermoelectric properties of anti-fluorite Cs 2 NbI 6 were investigated using full potential augmented plane wave method of density functional theory. Structurally, Cs 2 NbI 6 was found to be cubic in ground state from values of tolerance factor (1.04) and formation energy (−22.3 eV). While, it's ferromagnetic nature was predicted from volume optimization process. In spin down channel, the compound was explored as indirect band gap (E g(Γ-X) = 1.97 eV) semiconductor, while it changes to metallic in upper spin channel. Nb-d and I-p states were exposed as the main cause of spin dependent electronic nature (half-metallicity). The origin of magnetism in Cs 2 NbI 6 was explained on basis of crystal field theory. The calculated magnetic moment (1.001 μ B) was found in reasonable agreement with experimental value. The optimum absorption and optical conductivity spectra in semiconductor state explored Cs 2 NbI 6 as suitable for optoelectronic devices. Furthermore, the transport properties were calculated using BoltzTrap code. The nature of carriers was predicted as n type from negative values of Seebeck coefficients. Where, the figure of merit (ZT) was found to increase up to 0.85 at 900 K. The present work not only explores Cs 2 NbI 6 as potential optoelectronic and thermoelectric material, but can also inspire more experimental research on this important compound.

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Section: Computational Approachmentioning

confidence: 99%

The significance of anti‐fluorite Cs ₂ NbI ₆ via its structural, electronic, magnetic, optical and thermoelectric properties

et al. 2020

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“…Further, firstprinciples density functional theory (DFT) based on the Perdew−Burke−Ernzerhof (PBE) exchange−correlation function was used to calculate the band structure of CsEuBr 3 . 69 The results show that the CBM of CsEuBr 3 is mainly contributed by the Eu 4d orbital, and its VBM is composed of the Eu 4f orbital and a small amount of the Br 4p orbital (Figure 4b); thus, charge carriers may directly inject into Eu luminescent centers without further involving impact ionization. Benefiting from the delocalization of the Eu 5d orbital and Br 4p orbital, its exciton diffusivity was measured to be 0.0227 cm 2 s −1 by transient photoluminescence microscopy, which is higher than that of most organic semiconductor materials (Figure 4c).…”

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confidence: 95%

“…The emission peak of CsEuBr 3 centered at 448 nm with a narrow fwhm of ∼30 nm, and the PLQY was measured to be 69%. Further, first-principles density functional theory (DFT) based on the Perdew–Burke–Ernzerhof (PBE) exchange–correlation function was used to calculate the band structure of CsEuBr 3 . The results show that the CBM of CsEuBr 3 is mainly contributed by the Eu 4d orbital, and its VBM is composed of the Eu 4f orbital and a small amount of the Br 4p orbital (Figure b); thus, charge carriers may directly inject into Eu luminescent centers without further involving impact ionization.…”

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confidence: 97%

Inorganic Lanthanide Compounds with f–d Transition: From Materials to Electroluminescence Devices

Yang

Luo

Gao

et al. 2022

J. Phys. Chem. Lett.

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With the rapid development of the panel display market, demand for efficient light emitters as active layers in electroluminescence (EL) devices has significantly increased. Luminescent inorganic lanthanide compounds (ILCs) with a characteristic f−d transition are particularly preferred for EL devices because of their high photoluminescent quantum yield, short excited-state lifetime, tunable emission spectra, and high thermal stability. In this Perspective, we first present an overview of inorganic lanthanide compounds with an emphasis on the mechanisms and characteristics of f−d emission. Then, the comprehensive advances of lanthanide element-doped inorganic compounds for EL study in recent decades are summarized. Moreover, the recent progress in directly employing ILCs for EL applications and rational improvement strategies in EL performance are highlighted. Last, we summarize the current challenges and opportunities of ILC-based EL devices as well as future improvement directions.

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“…[20] Although the luminescence of Cs 4 CuIn 2 Cl 12 perovskite is due to the direct band gap, a quite low PLQY (about 1.7%) was demonstrated.A much more preferred strategy to extend the luminescence into NUV region and simultaneously avoid the toxicity is to modify the band structure of perovskites by substituting lead (Pb) with another proper cation. [21,22] According to the calculation results from Khandy et al, the f-orbitals of rare-earth elements dominate the conduction band of rare-earth halide perovskites. [21] In the common cesium lead halide (CsPbX 3 ) perovskites, however, the conduction band is mainly formed by the Pb p-orbitals.…”

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Lead‐Free Cesium Thulium Halide Perovskite Microcrystals for Near Ultraviolet Luminescence

Qing

Lai

et al. 2023

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Few perovskite materials were reported to emit light in the range of 200-400 nm. [18] Recently, Zhang et al. [19] reported that cesium lead chloride (CsPbCl 3 ) can be tuned to the NUV region with a luminescence peak at 381 nm by cadmium (II) ion doping. Whereafter, the NUV photoluminescence quantum yield (PLQY) of CsPbCl 3 was improved to 60.5% through a surface passivation strategy. Nevertheless, the toxicity of the lead in the lead-based perovskites severely affects its commercial applications in the NUV region. To avoid this problem, Liu et al. developed a moisture-assisted hotinjection strategy to synthesize lead-free Cs 4 CuIn 2 Cl 12 layered double perovskites with luminescence at 381 nm. [20] Although the luminescence of Cs 4 CuIn 2 Cl 12 perovskite is due to the direct band gap, a quite low PLQY (about 1.7%) was demonstrated.A much more preferred strategy to extend the luminescence into NUV region and simultaneously avoid the toxicity is to modify the band structure of perovskites by substituting lead (Pb) with another proper cation. [21,22] According to the calculation results from Khandy et al., the f-orbitals of rare-earth elements dominate the conduction band of rare-earth halide perovskites. [21] In the common cesium lead halide (CsPbX 3 ) perovskites, however, the conduction band is mainly formed by the Pb p-orbitals. [13] Therefore, the f-orbitals of rare-earth elements may effectively up-shift the conduction band minimum (CBM) of rare-earth halide perovskites, leading to a wider band gap than their Pb-based counterparts. Moreover, similar to CsPbX 3 perovskites, the valence band maximum (VBM) of rare-earth halide perovskites is mostly contributed from the halogen p-orbitals. [21] From chloride (Cl, 3p) to bromide (Br, 4p), and then to iodide (I, 5p), VBM is lifted as the halogen p orbital increases in energy. [23] As a result, rare-earth chloride perovskites are deemed to have a wider band gap than rare-earth bromide or iodide perovskites. In addition, lead can cause serious health problems even under extremely low exposure conditions, while rare earths are not highly toxic and can be used directly in humans for therapy of cancer and synovitis and for diagnosis by magnetic resonance imaging. [24] For example, trivalent thulium ions (Tm 3+ ), trivalent terbium ions (Tb 3+ ), and trivalent ytterbium ion (Yb 3+ ) have a high affinity for tumor cells. [25][26][27] Furthermore, chelated rare earths are excreted rapidly; a whole body half-time of Tm 3+ -citrate was about 2.5 h in rats. [25] According to the above speculations, rare-earth chloride perovskites might be a good candidate for NUV lightemitting materials.

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DFT Investigations of Structural, Magnetic, Electronic, and Optical Properties of CsEuCl3

Cited by 18 publications

References 34 publications

The significance of anti‐fluorite Cs ₂ NbI ₆ via its structural, electronic, magnetic, optical and thermoelectric properties

The significance of anti‐fluorite Cs ₂ NbI ₆ via its structural, electronic, magnetic, optical and thermoelectric properties

Inorganic Lanthanide Compounds with f–d Transition: From Materials to Electroluminescence Devices

Lead‐Free Cesium Thulium Halide Perovskite Microcrystals for Near Ultraviolet Luminescence

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DFT Investigations of Structural, Magnetic, Electronic, and Optical Properties of CsEuCl3

Cited by 18 publications

References 34 publications

The significance of anti‐fluorite Cs 2 NbI 6 via its structural, electronic, magnetic, optical and thermoelectric properties

The significance of anti‐fluorite Cs 2 NbI 6 via its structural, electronic, magnetic, optical and thermoelectric properties

Inorganic Lanthanide Compounds with f–d Transition: From Materials to Electroluminescence Devices

Lead‐Free Cesium Thulium Halide Perovskite Microcrystals for Near Ultraviolet Luminescence

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The significance of anti‐fluorite Cs ₂ NbI ₆ via its structural, electronic, magnetic, optical and thermoelectric properties

The significance of anti‐fluorite Cs ₂ NbI ₆ via its structural, electronic, magnetic, optical and thermoelectric properties