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Design and Synthesis of Two Sn-Centered Mixed Halide Crystals with Enhanced Birefringence.
Inorg Chem
January 2025
College of Chemistry, Sichuan University, Chengdu 610065, P. R. China.
Enhancing the optical anisotropy of compounds has attracted significant interest in the optical field. Sn-centered crystals, containing stereochemically active lone pairs, are widely regarded as promising birefringent materials. In this study, we successfully synthesized two novel Sn-centered mixed halide birefringent crystals, NaSnFBr and NaSnFI.
View Article and Find Full Text PDFDFT-Based Polarizable Ion Models for Molten Rare-Earth Chlorides: From Lanthanum to Europium.
J Phys Chem B
January 2025
Sorbonne Université, CNRS, Physicochimie des Électrolytes et Nanosystèmes Interfaciaux, F-75005 Paris, France.
We developed a systematic polarizable force field for molten trivalent rare-earth chlorides, from lanthanum to europium, based on first-principle calculations. The proposed model was employed to investigate the local structure and physicochemical properties of pure molten salts and their mixtures with sodium chloride. We computed densities, heat capacities, surface tensions, viscosities, and diffusion coefficients and disclosed their evolution along the lanthanide series, filling the gaps for poorly studied elements, such as promethium and europium.
View Article and Find Full Text PDFApplication of Voronoi Polyhedra for Analysis of Electronic Dimensionality in Emissive Halide Materials.
J Am Chem Soc
December 2024
Department of Chemistry, University of Georgia, Athens, Georgia 30602, United States.
The synthesis of new hybrid halide materials is attracting increasing research interest due to their potential optoelectronic applications. However, general design principles that explain and predict their properties are still limited. In this work, we attempted to reveal the role of intermolecular interactions on the optical properties in a series of hybrid halides with an (EtNH)SnTeCl ( = 1-4) composition.
View Article and Find Full Text PDFSpherical arrangement is a common way to pack lens arrays. Due to the restriction of original structures, the previous optimization methods based on icosahedral subdivision are only applicable to a few types of lens arrays adopting different numbers of sub-lenses. In order to design more types of lens arrays, an optimization packing method is proposed with the vertices of class II and class III geodesic polyhedra as the arrangement positions of sub-lenses.
View Article and Find Full Text PDFMitigating Band Tailing in Kesterite Solar Absorbers: Ab Initio Quantum Dynamics.
J Am Chem Soc
November 2024
School of Chemistry and Materials Science, Hunan Agricultural University, Changsha 410128, China.
Open-circuit voltage deficits are limiting factors in kesterite solar cells. Addressing this issue by suppressing band tailing and nonradiative charge recombination is essential for enhancing the performance. We employ ab initio nonadiabatic molecular dynamics to elucidate the origin of band tailing and charge losses and propose a mitigation strategy.
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