High pressure high temperature treatments of the composition CaMnMnTeO are found to yield only an ABB'O-type double perovskite (CaMn)MnTeO, rather than a AA'BB'O double double perovskite with A- and B- site cation order as found in analogs CaMnMnReO and CaMnMnWO with similar cation sizes. Double perovskite (CaMn)MnTeO adopts a monoclinic structure in space group P2/n with a framework of highly tilted MnO and TeO octahedra enclosing disordered Ca and Mn cations. Magnetic measurements show that (CaMn)MnTeO is a highly frustrated spin glass with a freezing transition at 5 K, and no long-range spin order is apparent by neutron diffraction at 1.6 K.
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http://dx.doi.org/10.1002/asia.202400280 | DOI Listing |
Nat Commun
January 2025
School of Computer Science and Engineering, Central South University, Changsha, China.
Machine learning offers a promising avenue for expediting the discovery of new compounds by accurately predicting their thermodynamic stability. This approach provides significant advantages in terms of time and resource efficiency compared to traditional experimental and modeling methods. However, most existing models are constructed based on specific domain knowledge, potentially introducing biases that impact their performance.
View Article and Find Full Text PDFLight Sci Appl
January 2025
Department of Materials Science and Engineering, City University of Hong Kong, Kowloon, 999077, Hong Kong SAR, China.
Low-dimensional lead-free metal halide perovskites are highly attractive for cutting-edge optoelectronic applications. Herein, we report a class of scandium-based double perovskite crystals comprising antimony dopants that can generate multiexcitonic emissions in the ultraviolet, blue, and yellow spectral regions. Owing to the zero-dimensional nature of the crystal lattice that minimizes energy crosstalk, different excitonic states in the crystals can be selectively excited by ultraviolet light, X-ray irradiation, and mechanical action, enabling dynamic control of steady/transient-state spectral features by modulating the excitation modes.
View Article and Find Full Text PDFChemistry
December 2024
East China University of Science and Technology, School of Materials Science and Engineering, meilong Road, 200237, shanghai, CHINA.
Perovskite-based photodetectors (PDs) are broadly utilized in optical communication, non-destructive testing, and smart wearable devices due to their ability to convert light into electrical signals. However, toxicity and instability hold back their mass production and commercialization. The lead-free Cs2AgBiBr6 double perovskite film, promised to be an alternative, is fabricated by electrophoretic deposition (EPD), which compromises film quality.
View Article and Find Full Text PDFJ Comput Chem
January 2025
Department of Physics, Sakarya University, Sakarya, Turkey.
We investigate the comprehensive analysis's structural, electronic, optical, and elastic properties of Cs₂NaScX₆ (X = Cl, Br) double perovskites using density functional theory (DFT) implemented by the WIEN2k code. The results show that both compounds are in cubic phases. The calculated tolerance factors show both are stable compounds.
View Article and Find Full Text PDFNature
December 2024
Clarendon Laboratory, Department of Physics, University of Oxford, Oxford, UK.
Multijunction photovoltaics (PVs) are gaining prominence owing to their superior capability of achieving power conversion efficiencies (PCEs) beyond the radiative limit of single-junction cells, where improving narrow bandgap tin-lead perovskites is critical for thin-film devices. With a focus on understanding the chemistry of tin-lead perovskite precursor solutions, we herein find that Sn(II) species dominate interactions with precursors and additives and uncover the exclusive role of carboxylic acid in regulating solution colloidal properties and film crystallisation, and ammonium in improving film optoelectronic properties. Materials that combine these two function groups, amino acid salts, considerably improve the semiconducting quality and homogeneity of perovskite films, surpassing the effect of the individual functional groups when introduced as part of separate molecules.
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