The quest of novel materials for renewable energy: A DFT approach of tuning the physical attributes of KInX3 (X=F, Cl, Br, I) perovskites

Physica B Condensed Matter, Journal Year: 2025, Volume and Issue: unknown, P. 416937 - 416937

Published: Jan. 1, 2025

Language: Английский

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Interplay between the B-sites’ valence states and phonon dynamics in the Ca3BO (

Solid State Communications, Journal Year: 2025, Volume and Issue: unknown, P. 115898 - 115898

Published: March 1, 2025

Language: Английский

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Theoretical Investigation of the electronic Property trends of antiperovskites with A-site tetrahedral cluster anion

Journal of Colloid and Interface Science, Journal Year: 2025, Volume and Issue: unknown, P. 137889 - 137889

Published: May 1, 2025

Language: Английский

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Syntheses, Structures, and Characterization of Alkali-Metal Molybdates, A₃Cl[Mo₂O₇] (A = K, Rb and Cs)

Inorganic Chemistry, Journal Year: 2025, Volume and Issue: unknown

Published: May 25, 2025

Three new alkali-metal molybdates, A3Cl[Mo2O7] (A = K, Rb, and Cs), have been successfully synthesized via a combined ionic polyanionic substitution strategy with the antiperovskite Na3Cl[MoO4] as structural template. Interestingly, all three compounds crystallize in P63/mmc space group adopt an unexpected honeycomb-like structure composed of alternating infinite [ClA3]∞ layers Mo2O7 dimers. Comparative analysis template reveals that isolated MoO4 tetrahedra Td symmetry to corner-shared dimers C3v is key driving force for transformation framework from structure. Furthermore, theoretical calculations optical property measurements show Cs) possess broad transparency windows spanning visible mid-infrared regions (0.3-10.5 μm) significant birefringence (Δn 0.135-0.151 at 1064 nm). These results not only would be potential middle infrared functional crystals but also provide some insights design structures.

Language: Английский

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Toward High Performance All-solid-state Lithium or Sodium Metal Batteries: Potential Application on Li/Na-Rich Antiperovskites (LiRAPs/NaRAPs) Electrolyte for Energy Storage

Energy storage materials, Journal Year: 2024, Volume and Issue: unknown, P. 103807 - 103807

Published: Sept. 1, 2024

Language: Английский

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Electronically Inverted Perovskite‐Type Co‐catalyst as a Universal Platform for Enhanced Photocatalysis

Advanced Functional Materials, Journal Year: 2024, Volume and Issue: unknown

Published: Oct. 9, 2024

Abstract Co‐catalysts are commonly employed as catalytic centers to activate reactants and intermediates for driving redox reactions with photogenerated carriers during photocatalysis. Herein, a group of electronically inverted perovskite‐type nitrides Cu x In 1− NNi 3 (0 ≤ 1) reported novel versatile co‐catalysts the significantly enhanced photocatalytic hydrogen production performance on various photocatalysts, such metal sulfides (CdS, ZnIn 2 S 4 ), carbon nitride (g‐C N oxide (TiO respectively. The hybrid photocatalyst 0.5 /CdS exhibits an optimal activity up 6945 µmol g −1 h remarkable enhancement factor 6146% compared that pristine CdS. Besides, high reaction stability repetitive cycles is achieved. obvious improvement can be ascribed promoted charge separation energetic due metallic properties abundant Ni active sites. A near‐zero Gibbs free energy adsorbed atomic Ni‐site thermodynamically favorable evolution, which regulated by electronic states A‐sites (Cu/In). This work not only demonstrates great potential perovskite‐structured universal platform photocatalysis but also addresses importance exploring new applications unique perovskite‐derivatives cations/anions exchanged in coordinated sites polyhedral.

Language: Английский

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Computational applications for the discovery of novel antiperovskites and chalcogenide perovskites: a review

Frontiers in Chemistry, Journal Year: 2024, Volume and Issue: 12

Published: Oct. 11, 2024

Novel perovskites pertain to newly discovered or less studied variants of the conventional perovskite structure, characterized by distinctive properties and potential for diverse applications such as ferroelectric, optoelectronic, thermoelectric uses. In recent years, advancements in computational methods have markedly expedited discovery design innovative materials, leading numerous pertinent reports. However, there are few reviews that thoroughly elaborate role studying novel perovskites, particularly state-of-the-art categories. This review delves into with a particular focus on antiperovskites chalcogenide perovskites. We begin discussion applied evaluate stability electronic structure materials. Next, we highlight how these expedite process, demonstrating rational simulations contribute researching improved performance. Finally, discuss remaining challenges future outlooks this research domain encourage further investigation. believe will be highly beneficial both newcomers field experienced researchers science who shifting their

Language: Английский

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“Mn₃AlN” is Really Mn₄N

Inorganic Chemistry, Journal Year: 2024, Volume and Issue: 63(34), P. 16075 - 16080

Published: Aug. 14, 2024

We investigate the synthesis of antiperovskite "Mn3AlN" using published procedure, as well several new reaction pathways. In each case, only a combination Mn4N and Mn5Al8 or precursors is obtained. The identity obtained phase unambiguously determined to be via synchrotron powder X-ray diffraction (SPXRD), absorption spectroscopy (XAS), magnetometry. experimental results are further supported by thermochemical calculations informed density functional theory (DFT), which find Mn3AlN metastable versus decomposition into Mn AlN. DFT-based also predict an antiferromagnetic ground state for Mn3AlN. This directly contradicts previously reported ferromagnetic behavior "Mn3AlN". Instead, observed magnetic consistent with ferrimagnetic Mn4N. examine data in original publication conclude that compound fact

Language: Английский

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Homochiral Hybrid Hexagonal Antiperovskite Crystals [R and S-3-chloroquinuclidinium]3(CdCl3)(CdCl4)

CrystEngComm, Journal Year: 2024, Volume and Issue: 26(28), P. 3874 - 3879

Published: Jan. 1, 2024

The first enantiomeric hybrid hexagonal antiperovskite crystals [ R - and S -3-chloroquinuclidinium] 3 (CdCl )(CdCl 4 ) have been synthesized by the introduction of homochirality.

Language: Английский

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Magnetism of pseudospin-1/2 pyrochlore antiferromagnet Na₃Co(CO₃)₂Cl

Journal of Physics Condensed Matter, Journal Year: 2024, Volume and Issue: 36(49), P. 495801 - 495801

Published: Aug. 22, 2024

Abstract Pyrochlore magnets have attracted interest as systems for realizing critical phenomena, rich magnetic structures, associated topological band and nontrivial quantum phases. Na 3 Co(CO ) 2 Cl is a pseudospin-1/2 antiferromagnet in which the Co 2+ ions form pyrochlore network. Its structural properties were investigated using magnetization, heat capacity, ESR, single-crystal x-ray diffraction, powder neutron diffraction inelastic scattering. Magnetization capacity measurements indicated ground-state doublet, regarded pseudospin 1/2, dominated at low temperatures, with exchange of 9.6 K. As temperature decreases, transition observed 1.6 K, confirmed to be an all-in-all-out order. The crystal field excitations by scattering experiments Ising nature doublet. This thorough study revealed that can lattice dominant Ising-type interactions.

Language: Английский

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