Synthesis, Crystal Structure, and Optical Gap of Two-Dimensional Halide Solid Solutions CsPb2(Cl1–xBrx)5

Chen, Yibao; Мolokeev, Maxim S.; Atuchin, Victor V.; Reshak, A.H.; Auluck, S.; Alahmed, Z. A.; Xia, Zhiguo

doi:10.1021/acs.inorgchem.8b01572

Cited by 25 publications

(31 citation statements)

References 48 publications

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“…Calculations were carried out with the VASP (Vienna ab initio simulation Package) , code that implements density functional theory (DFT) , within the projector-augmented-wave method . The DFT method has proven to be one of the most accurate methods for computation of the electronic structures of solids. − First, the crystal structure was relaxed using the Perdew, Burke, and Ernzerhof (PBE) functional, and then the density of states (DOS) were obtained with the Heyd, Scuseria, and Ernzerhof − (HSE) functional. To ensure convergence of the calculations, a k -point grid of 8 × 8 × 6 was used for both HSE and PBE calculations.…”

Section: Experimental Methodsmentioning

confidence: 99%

“…42 The DFT method has proven to be one of the most accurate methods for the computation of the electronic structure of solids. [43][44][45] First, the crystal structure was relaxed using the Perdew, Burke, and Ernzerhof (PBE) functional, 46 and then the density of states were obtained with the Heyd, Scuseria, and…”

Section: Crystal Structure Determination the Single-crystal X-ray Diffraction Data Onmentioning

confidence: 99%

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Modulated Linear Tellurium Chains in Ba₃ScTe₅: Synthesis, Crystal Structure, Optical and Resistivity Studies, and Electronic Structure

et al. 2020

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A new ternary telluride, Ba3ScTe5, with a pseudo one-dimensional structure, was synthesized at 1173 K by standard solid-state methods. A single-crystal X-ray diffraction study at 100(2) K shows the structure to be modulated. The structure of the subcell of Ba3ScTe5 crystallizes with two formula units in the hexagonal space group D 3 ,6h−P63/mcm with unit cell dimensions of a = b = 10.1190(5) Å and c = 6.8336(3) Å. The asymmetric unit of the subcell structure consists of four crystallographically independent sites: Ba1 (site symmetry: m2m), Sc1 (−3.m), Te1 (m2m), and Te2 (3.2). Its structure is made up of chains of 1 ,∞[ScTe3 3− ] that are separated by Ba 2+ cations. The Sc atoms are bonded to six Te1 atoms that form a slightly distorted octahedral geometry. The structure of subcell also contains linear infinite chains of Te2 with intermediate Te•••Te interactions. The superstructure of Ba3ScTe5 is incommensurate and was solved in the hexagonal superspace group P−6(00γ)0 with a = 10.1188(3) Å and c = 6.8332(3) Å and a modulation vector of q = 0.3718(2)c*. The arrangement and coordination geometries of atoms in the superstructure are very similar to those in the substructure. However, the main difference is that the infinite chains of Te in the superstructure are distorted owing to the formation of long-and short-bonded pairs of Te atoms. The presence of these chains with intermediate Te•••Te interactions makes the assignment of formal oxidation states arbitrary. The optical absorption study of a polycrystalline sample of Ba3ScTe5 that was synthesized by the stoichiometric reaction of elements at 1173 K reveals a direct bandgap of 1.1(2) eV. The temperature-dependent resistivity study of polycrystalline Ba3ScTe5 shows semiconducting behavior corroborating the optical studies while DFT calculations report a pseudo bandgap of 1.3 eV.

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Section: Experimental Methodsmentioning

confidence: 99%

Section: Crystal Structure Determination the Single-crystal X-ray Diffraction Data Onmentioning

confidence: 99%

Modulated Linear Tellurium Chains in Ba₃ScTe₅: Synthesis, Crystal Structure, Optical and Resistivity Studies, and Electronic Structure

et al. 2020

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“…Perovskite-related materials, − which have a combination of exquisite structural aesthetics and intriguing properties, are fundamentally interesting, for such species usually possess potential applications as catalysts, in photovoltaics, as oxide-ion conductors, etc. − In recent decades, owing to the discovery of materials such as Eu 2 Ti 2 O 7 and BiO(IO 3 ), there has been a growing interest in perovskite-related materials with excellent optical properties. , The research on nonlinear optical and birefringent materials in the ultraviolet and deep-ultraviolet range mainly focuses on borates, , fluorooxoborates, − and so on. However, BaTiO 3 and K 3 B 6 O 10 Cl were characterized as high-performance nonlinear optical crystals with large second-harmonic generation responses (SHG) mainly determined by their perovskite-related configurations. − The research has now been extended beyond the classical cubic perovskites into hexagonal perovskites, which is largely due to the emergence of modifying the structure-correlative properties of perovskite-related crystalline materials and the efforts of synthetic chemists .…”

Section: Introductionmentioning

confidence: 99%

Cation Substitution of Hexagonal Triple Perovskites: A Case in Trimetallic Tellurates A₂A′BTe₂O₉

et al. 2021

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Three new tellurates, namely, K 2 BaPb 0.62 Ba 0.38 Te 2 O 9 (1), Rb 2 BaPb 0.7 Ba 0.3 Te 2 O 9 (2), and Ba 2 KLiTe 2 O 9 (3), with hexagonal triple-perovskite structures have been designed via a cation substitution strategy. All three centrosymmetric compounds crystallize in the same hexagonal space group P6 3 /mmc. In their structures, the [BTe 2 O 9 ] (B = Pb/Ba for 1 and 2 and Li for 3) groups construct the final threedimensional framework using face-sharing [Te 2 O 9 ] dimmers and vertex-linked [BO 6 ] linkages. Meanwhile, the theoretical calculations demonstrate the numerical differences of their birefringence. Thermal stability analysis and differential scanning calorimetry were performed, and UV−vis−NIR diffuse reflectance spectra and infrared spectra of the three title compounds were also characterized and analyzed.

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“…In order to elevate the photoinduced stability, Li et al developed an amino‐mediated anchoring Pe‐QDs onto the surfaces of monodispersed silica to form the anchoring isolation effects, which could improve the photostability remarkably . Another extremely important index of CsPbX 3 QDs for optoelectronic application especially for light‐emitting diode (LED) application is the thermal stability . To solve the thermal quenching problem of CsPbX 3 QDs, the construction of composites by introducing some chemically and physically stable carrier materials like mesoporous silica, silica matrix, zeolite‐Y, GO‐g‐PAA, CsPbBr 3 @NH 4 Br, and so on has been extensively reported .…”

Section: Introductionmentioning

confidence: 99%

One‐Step Loading on Natural Mineral Halloysite Nanotube: An Effective Way to Enhance the Stability of Perovskite CsPbX₃ (X = Cl, Br, I) Quantum Dots

Hao

Qiu

et al. 2018

Advanced Optical Materials

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Recently, all inorganic halide perovskite CsPbX 3 (X = Cl, Br, I) quantum dots (QDs) have emerged as promising candidates for optoelectronic devices because of high photoluminescence quantum yield (PLQY), tunable emission in the whole visible region, narrow-band emission and high charge-carrier mobility compared to traditional materials. [3,4] However, the CsPbX 3 QDs have yet to deliver the desired performance owing to the poor humid stability and thermal stability as well as low photoinduced stability, which has limited its further practical application. [5] A principal challenge for CsPbX 3 QDs to apply in optoelectronic area is the design of highly efficient luminescence materials with superior stability. [6,7] Therefore, intensive studies for improving stabilities of CsPbX 3 (X = Cl, Br, I) QDs have sprung up like mushrooms. Embedding the perovskite nanocrystals into polymer matrices by incorporation of organic ligands is an effective strategy to enhance the moistureresistance performance. [8] For examples, Huang et al. successfully induced a polyhedral oligomeric silsesquioxane via facile surface treatment, and Wei et al. also developed a swellingshrinking strategy by packing in crosslinked polystyrene beads for improving the moisture-resistant property of Currently, poor luminescence stability seriously impedes the practical application of inorganic halide perovskite (CsPbX 3 , X = Cl, Br, and I) quantum dots (QDs) in optoelectronic devices. In present work, CsPbX 3 QDs are successfully assembled on natural mineral halloysite nanotubes (HNTs) for improving the luminescence performances. Monodispersed CsPbX 3 QDs are arranged on two edges of HNTs in a highly ordered manner, which possibly originates from the electrostatic interaction between halogen ion and surface hydroxyl (SurOH 2 + ) on the section face of HNTs. As expected, the photoluminescence (PL) performances of CsPbX 3 @HNTs nanocomposites are obviously improved. The PL intensity still can be maintained even 80% when working at 100 °C. Almost no emission degradation is observed after storing in an open ambient condition for 28 days. Moreover, the PL intensity also maintains 82% of room temperature (RT) intensity after continuously being illuminated by 365 nm UV lamps for 144 h. Excellent white light with Commission Internationale de l'Eclairage (CIE) chromaticity coordinates (0.34, 0.32) of the white light-emitting diodes (w-LEDs) fabricated by CsPbBr 3 @HNTs, CsPbBr 1.2 Cl 1.8 @HNTs, and CsPbBr 1.2 I 1.8 @HNTs phosphors are achieved. This work opens up a new insight in achieving stable CsPbX 3 QD-based multifunctional materials by designing nanocomposites with natural clay mineral.

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Synthesis, Crystal Structure, and Optical Gap of Two-Dimensional Halide Solid Solutions CsPb₂(Cl_1–xBr_x)₅

Cited by 25 publications

References 48 publications

Modulated Linear Tellurium Chains in Ba₃ScTe₅: Synthesis, Crystal Structure, Optical and Resistivity Studies, and Electronic Structure

Modulated Linear Tellurium Chains in Ba₃ScTe₅: Synthesis, Crystal Structure, Optical and Resistivity Studies, and Electronic Structure

Cation Substitution of Hexagonal Triple Perovskites: A Case in Trimetallic Tellurates A₂A′BTe₂O₉

One‐Step Loading on Natural Mineral Halloysite Nanotube: An Effective Way to Enhance the Stability of Perovskite CsPbX₃ (X = Cl, Br, I) Quantum Dots

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Synthesis, Crystal Structure, and Optical Gap of Two-Dimensional Halide Solid Solutions CsPb2(Cl1–xBrx)5

Cited by 25 publications

References 48 publications

Modulated Linear Tellurium Chains in Ba3ScTe5: Synthesis, Crystal Structure, Optical and Resistivity Studies, and Electronic Structure

Modulated Linear Tellurium Chains in Ba3ScTe5: Synthesis, Crystal Structure, Optical and Resistivity Studies, and Electronic Structure

Cation Substitution of Hexagonal Triple Perovskites: A Case in Trimetallic Tellurates A2A′BTe2O9

One‐Step Loading on Natural Mineral Halloysite Nanotube: An Effective Way to Enhance the Stability of Perovskite CsPbX3 (X = Cl, Br, I) Quantum Dots

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Synthesis, Crystal Structure, and Optical Gap of Two-Dimensional Halide Solid Solutions CsPb₂(Cl_1–xBr_x)₅

Modulated Linear Tellurium Chains in Ba₃ScTe₅: Synthesis, Crystal Structure, Optical and Resistivity Studies, and Electronic Structure

Modulated Linear Tellurium Chains in Ba₃ScTe₅: Synthesis, Crystal Structure, Optical and Resistivity Studies, and Electronic Structure

Cation Substitution of Hexagonal Triple Perovskites: A Case in Trimetallic Tellurates A₂A′BTe₂O₉

One‐Step Loading on Natural Mineral Halloysite Nanotube: An Effective Way to Enhance the Stability of Perovskite CsPbX₃ (X = Cl, Br, I) Quantum Dots