Contributionàl'étude du système formépar l'étain, le soufre et l'iode. Mise enévidence des deux variétés de l'iodosulfure stanneux Sn2SI2: Comportement thermique etétude structurale

Thevet, F.; Nguyen-Huy-Dung,; Dagron, C.; Flahaut, Jean

doi:10.1016/0022-4596(76)90093-1

Cited by 13 publications

(14 citation statements)

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“…17 Unlike its quaternary counterparts, Sn 2 SI 2 is predicted to be an indirect band gap semiconductor. 38,39 Diffuse reflectance measurements reveal a band of 1.96 eV (633 nm) for the monoclinic (C2/m) Sn 2 SI 2 polymorph (see the SI). For the orthorhombic (Pnma) polymorph, the band gap gradually red shifts from 2.11 to 1.92 eV (588−646 nm) as the concentration of SnI 2 used in the synthesis increases (Figure 4).…”

Section: ■ Results and Discussionmentioning

confidence: 99%

Lead-Free Semiconductors: Phase-Evolution and Superior Stability of Multinary Tin Chalcohalides

Roth,

Porter,

Horger

et al. 2024

Chem. Mater.

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Tin-based semiconductors are highly desirable materials for energy applications due to their low toxicity and biocompatibility relative to analogous lead-based semiconductors. In particular, tin-based chalcohalides possess optoelectronic properties that are ideal for photovoltaic and photocatalytic applications. In addition, they are believed to benefit from increased stability compared with halide perovskites. However, to fully realize their potential, it is first necessary to better understand and predict the synthesis and phase evolution of these complex materials. Here, we describe a versatile solution-phase method for the preparation of the multinary tin chalcohalide semiconductors Sn 2 SbS 2 I 3 , Sn 2 BiS 2 I 3 , Sn 2 BiSI 5 , and Sn 2 SI 2 . We demonstrate how certain thiocyanate precursors are selective toward the synthesis of chalcohalides, thus preventing the formation of binary and other lower order impurities rather than the preferred multinary compositions. Critically, we utilized 119 Sn ssNMR spectroscopy to further assess the phase purity of these materials. Further, we validate that the tin chalcohalides exhibit excellent water stability under ambient conditions, as well as remarkable resistance to heat over time compared to halide perovskites. Together, this work enables the isolation of lead-free, stable, direct band gap chalcohalide compositions that will help engineer more stable and biocompatible semiconductors and devices.

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Section: ■ Results and Discussionmentioning

confidence: 99%

Lead-Free Semiconductors: Phase-Evolution and Superior Stability of Multinary Tin Chalcohalides

Roth,

Porter,

Horger

et al. 2024

Chem. Mater.

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“…There are no entries in the ICSD for most of the candidates that we identified; however, reports can be found for Cd 2 O 6 I 2 , Sn 2 SI 2 , and Zn 6 S 5 Cl 2 . 34 , 35 , 36 Both Cd 2 O 6 I 2 and Sn 2 SI 2 feature in the Materials Project and have band gaps of 3.3 and 1.6 eV, respectively, calculated within density functional theory (DFT). These compare with the SSE band gaps of 2.5 and 2.0 eV.…”

Section: Resultsmentioning

confidence: 99%

Computational Screening of All Stoichiometric Inorganic Materials

Davies

Butler

Jackson

et al. 2016

Chem

147

138

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SummaryForming a four-component compound from the first 103 elements of the periodic table results in more than 1012 combinations. Such a materials space is intractable to high-throughput experiment or first-principle computation. We introduce a framework to address this problem and quantify how many materials can exist. We apply principles of valency and electronegativity to filter chemically implausible compositions, which reduces the inorganic quaternary space to 1010 combinations. We demonstrate that estimates of band gaps and absolute electron energies can be made simply on the basis of the chemical composition and apply this to the search for new semiconducting materials to support the photoelectrochemical splitting of water. We show the applicability to predicting crystal structure by analogy with known compounds, including exploration of the phase space for ternary combinations that form a perovskite lattice. Computer screening reproduces known perovskite materials and predicts the feasibility of thousands more. Given the simplicity of the approach, large-scale searches can be performed on a single workstation.

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“…Wie neue Untersuchungen zeigen, existiert im System SnS-SnI2 neben a-und /?-Sn2SI2 [1][2][3][4] als weitere ternäre Verbindung S114SI6 ("SnS-3SnI2"). Dies steht im Gegensatz zu den Angaben von Thevet et al [2], die die Existenz weiterer ternärer Verbindungen neben a-und /?-Sn2SI2 ausschließen.…”

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“…Dies steht im Gegensatz zu den Angaben von Thevet et al [2], die die Existenz weiterer ternärer Verbindungen neben a-und /?-Sn2SI2 ausschließen. Dagegen fanden Novoselova et al [5] bei der Untersuchung des SnS-SnI2-Systems zwar zwei Phasen unterschiedlicher Zusammensetzung, geben hierfür aber die Formeln S113SI4 ("SnS • 2 Snl2") und Sn7S3I8 ("3 SnS • 4 Snl2") an.…”

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Die Kristallstruktur des Zinnsulfidiodids Sn₄SI₆ / The Crystal Structure of Sn₄SI₆

Fenner

1978

Zeitschrift Für Naturforschung B

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Abstract The new ternary tin(II) sulfide iodide Sn4SI6 was prepared by annealing of stoichiometric amounts of SnI2 and SnS at 280 °C. The structure of this compound was determined from three-dimensional X-ray data. The cell parameters for the monoclinic phase are a = 14.129, b = 4.425, c = 25.15 Å, and β = 93.42°; space group C2/m (No. 12), Z = 4. Parts of the structure are built up of the Snl2 structure.

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Contributionàl'étude du système formépar l'étain, le soufre et l'iode. Mise enévidence des deux variétés de l'iodosulfure stanneux Sn2SI2: Comportement thermique etétude structurale

Cited by 13 publications

References 2 publications

Lead-Free Semiconductors: Phase-Evolution and Superior Stability of Multinary Tin Chalcohalides

Lead-Free Semiconductors: Phase-Evolution and Superior Stability of Multinary Tin Chalcohalides

Computational Screening of All Stoichiometric Inorganic Materials

Die Kristallstruktur des Zinnsulfidiodids Sn₄SI₆ / The Crystal Structure of Sn₄SI₆

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Contributionàl'étude du système formépar l'étain, le soufre et l'iode. Mise enévidence des deux variétés de l'iodosulfure stanneux Sn2SI2: Comportement thermique etétude structurale

Cited by 13 publications

References 2 publications

Lead-Free Semiconductors: Phase-Evolution and Superior Stability of Multinary Tin Chalcohalides

Lead-Free Semiconductors: Phase-Evolution and Superior Stability of Multinary Tin Chalcohalides

Computational Screening of All Stoichiometric Inorganic Materials

Die Kristallstruktur des Zinnsulfidiodids Sn4SI6 / The Crystal Structure of Sn4SI6

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Die Kristallstruktur des Zinnsulfidiodids Sn₄SI₆ / The Crystal Structure of Sn₄SI₆