Computational simulation and crystal field analysis of the Eu3+-doped LiF

Mesquita, Bruno Ribeiro de; Otsuka, André M.; Rezende, Marcos V. dos S.; Santos, M.A. Couto dos

doi:10.1016/j.jlumin.2020.117705

Cited by 12 publications

(4 citation statements)

References 35 publications

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“…To better understand the influence of A-site Cr-MOF groups on the charge-carrier transport properties of Cr-MOF perovskite, the crystal field splitting energy (CFSE) Δ 0 was calculated using density functional theory (DFT) based on the ligand field theory (Figure 1b). [25,26] We considered the A-site Cr-MOF to consist of a regular array of positively charged Cr 3+ metal ions surrounded by organic "linker" molecules, i.e., two TPy organic groups as ligand. The metal ions form nodes that bind the arms of the linkers together, forming a repeating cross-like structure where N atoms provide lone-pair electrons and Cr 3+ ions contribute the empty orbitals, respectively.…”

Section: Introductionmentioning

confidence: 99%

Chromium‐Based Metal–Organic Framework as A‐Site Cation in CsPbI₂Br Perovskite Solar Cells

Yuan

Xian

et al. 2021

Adv Funct Materials

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Inorganic CsPbI x Br 3−x perovskite solar cells (PSCs) have gained enormous interest due to their excellent thermal stabilities. However, their intrinsically poor moisture stability hampers their further development. Herein, a chromium-based metal-organic framework group is intercalated inside the inorganic PbI framework, resulting in a new multiple-dimensional electronically coupled CsPbI 2 Br perovskite. In this structurally and electronically coupled perovskite, the π-conjugated terpyridyl can delocalize the excited valence electrons of metal Cr 3+ ion, enabling multi-interactive charge-carrier transport channels within CsPbI 2 Br perovskites. The stability and efficiency of the produced devices are substantially enhanced in comparison to their counterparts with only a pristine CsPbI 2 Br active layer. The optimized all-inorganic PSC yields a power conversion efficiency (PCE) as high as 17.02%. Remarkably, the stabilized device retains 80% of its PCE after 1000 h in the ambient atmosphere. This study provides a new paradigm toward addressing the stability challenge of the inorganic perovskite while enhancing its carrier transport ability.

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Section: Introductionmentioning

confidence: 99%

Chromium‐Based Metal–Organic Framework as A‐Site Cation in CsPbI₂Br Perovskite Solar Cells

Yuan

Xian

et al. 2021

Adv Funct Materials

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“…Referring to the research on nonequilibrium valence doping, the cationic vacancy of the matrix crystal is a good charge compensation mechanism. [32,[39][40][41][42] Here, Li vacancy ([V Li ] − ) was selected as the charge compensation mechanism of [Th Li ] 3+ substitution defect, and according to the spatial orientation relationship between Li vacancy and Th ion, we excluded some equivalent defect configurations and constructed five 3[V Li ] − -[Th Li ] 3+ defect cluster models. In addition, the charge compensation mechanisms related to interstitial F ([F in ] − ) were also considered.…”

Section: Defect Models and Calculation Detailsmentioning

confidence: 99%

Thorium‐Doped Lithium Fluoride Single Crystal: A Potential Promising Candidate for Solid State Nuclear Optical Clock Materials

Gong

Zhao

Tao

et al. 2023

Advanced Optical Materials

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The solid‐state nuclear optical clock based on 229Th‐doped crystal has great advantages in frequency stability, excitation and detection of nuclear transition, miniaturization, commercialization, and spaceborne ability of nuclear optical clock. Here, the potential of LiF crystal as a host for Th ions is predicted by theoretical calculation, and on this basis, the Th:LiF crystal is successfully grown experimentally for the first time. The theoretical results demonstrate that although the challenges of charge nonconservation and ion radius mismatch between Li+ and Th4+ ions exist, effective doping of thorium can still be achieved via energetically favorable charge compensation mechanisms in an F‐rich environment, and the transmittance of Th:LiF crystal in nuclear transition band will only have a slight decrease, smaller than that of pure LiF crystal. The experimental results prove that the doping concentration of Th:LiF crystal can reach about 8.3 × 1018 cm−3 and the transmittances of 1 mm thick Th:LiF and pure LiF crystal samples grown in similar conditions are ≈68% and 72% at 152.7 nm, respectively. The Th:LiF crystal with high doping concentration, high transmittance, and low background luminescence is expected to be a promising candidate for solid‐state nuclear optical clock materials.

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“…Although this type of defect is unusual, it is predicted to be the most probable in some materials. [41][42][43] Furthermore, in some oxides the results are not sufficient to determine whether the disorder is Frenkel or anti-Schottky. 44,45 Here, the formation of anti-Schottky defect may be favoured by the presence of interstitial pores in the crystal structure.…”

Section: Schemesmentioning

confidence: 99%

“…4). There are materials that present a negative value of the solution energy (intrinsic 42 and extrinsic 48,49 defect formation energy), wherein the formation of interstitial oxygen defects, e.g., is favoured by increasing the partial pressure of oxygen. [50][51][52][53][54] Indeed, these results are in agreement with studies…”

Section: Schemesmentioning

confidence: 99%

Elucidating the effect of intrinsic defects on the dosimetric properties of the MgB₄O₇compound: an atomistic simulation approach

et al. 2022

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Computational simulation and crystal field analysis of the Eu3+-doped LiF

Cited by 12 publications

References 35 publications

Chromium‐Based Metal–Organic Framework as A‐Site Cation in CsPbI₂Br Perovskite Solar Cells

Chromium‐Based Metal–Organic Framework as A‐Site Cation in CsPbI₂Br Perovskite Solar Cells

Thorium‐Doped Lithium Fluoride Single Crystal: A Potential Promising Candidate for Solid State Nuclear Optical Clock Materials

Elucidating the effect of intrinsic defects on the dosimetric properties of the MgB₄O₇compound: an atomistic simulation approach

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Computational simulation and crystal field analysis of the Eu3+-doped LiF

Cited by 12 publications

References 35 publications

Chromium‐Based Metal–Organic Framework as A‐Site Cation in CsPbI2Br Perovskite Solar Cells

Chromium‐Based Metal–Organic Framework as A‐Site Cation in CsPbI2Br Perovskite Solar Cells

Thorium‐Doped Lithium Fluoride Single Crystal: A Potential Promising Candidate for Solid State Nuclear Optical Clock Materials

Elucidating the effect of intrinsic defects on the dosimetric properties of the MgB4O7compound: an atomistic simulation approach

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Chromium‐Based Metal–Organic Framework as A‐Site Cation in CsPbI₂Br Perovskite Solar Cells

Chromium‐Based Metal–Organic Framework as A‐Site Cation in CsPbI₂Br Perovskite Solar Cells

Elucidating the effect of intrinsic defects on the dosimetric properties of the MgB₄O₇compound: an atomistic simulation approach