THE CRYSTAL STRUCTURE OF ROXBYITE, Cu58S32

Mumme, W. G.; Gable, Robert W.; Petřı́ček, V.

doi:10.3749/canmin.50.2.423

Cited by 45 publications

(63 citation statements)

References 5 publications

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“…Another insight into the phase transformations was obtained from observing the changes in the position of the Cu atoms at elevated temperatures . Cu atoms in Cu 2− x S systems are statistically distributed in two positions: tetrahedral (the center position) sites and/or trigonal (tetrahedral faces) sites in sulfur tetrahedra . Through analyzing the positions of the Cu atoms, we found that the Cu atoms evolved from tetrahedral to trigonal sites upon the transformation into the Cu 2 S phase with heating (detailed position analysis can be found in the Supporting Information, Table S1).…”

Section: Resultsmentioning

confidence: 95%

“…[53] Cu atoms in Cu 2Àx Ss ystems are statistically distributed in two positions:t etrahedral (the center position) sites and/ort rigonal (tetrahedral faces) sites in sulfur tetrahedra. [54][55][56][57][58][59][60][61][62] Through analyzing the positions of the Cu atoms, we found that the Cu atoms evolved from tetrahedral to trigonal sites upon the transformation into the Cu 2 S phase with heating (detailed positiona nalysis can be found in the Supporting Information, Ta bleS1). As imilarp henomenon has been reported for bulk Cu 2Àx Ssystems.…”

Section: Resultsmentioning

confidence: 99%

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Phase Transformations of Copper Sulfide Nanocrystals: Towards Highly Efficient Quantum‐Dot‐Sensitized Solar Cells

Liu

et al. 2015

ChemPhysChem

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Owing to their high electrical conductivity, tunable plasmonic absorption spectra, low cost, and abundance in nature, Cu2-x S nanocrystals are of great interest as functional materials for photovoltaic and photothermal applications. With the aim of developing low-cost high-efficiency quantum-dot-sensitized solar cells, solution-processed Cu2-x S nanocrystal films are synthesized and their phase transformations upon thermal treatment are investigated. A combination of experimental results and theoretical analysis illustrates the thermodynamic evolution of the crystal structures and the composition caused by the thermal-annealing process. The use of Cu2-x S nanocrystal films as counter electrodes in quantum-dot-sensitized solar cells is also explored. The devices have an optimized power-conversion efficiency of 5.81 % for tetragonal Cu2 S nanocrystal films that are derived from annealed Cu1.8 S nanocrystal films.

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Section: Resultsmentioning

confidence: 95%

Section: Resultsmentioning

confidence: 99%

Phase Transformations of Copper Sulfide Nanocrystals: Towards Highly Efficient Quantum‐Dot‐Sensitized Solar Cells

Liu

et al. 2015

ChemPhysChem

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“…Due to the high mobility of copper within the sulfur sublattice the structural phase relations are complex even at ambient conditions and have therefore been in the focus of numerous studies since 1926 [7,8]. Up to now six phases have been found to be stable or at least metastable at ambient conditions with compositions between Cu 2 S and Cu 1.75 S: chalcocite [9], djurleite [10], roxbyite [11], digenite [12], anilite [13], and tetragonal copper sulfide [14]. The rapidly growing research on nanocrystalline materials increased the interest in copper chalcogenides further [15].…”

Section: Introductionmentioning

confidence: 99%

Phase transition of tetragonal copper sulfide Cu2S at low temperatures

et al. 2017

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The low-temperature behavior of tetragonal copper sulfide, Cu 2 S, was investigated by powder and singlecrystal x-ray diffraction, calorimetry, electrical resistance measurements, and ambient temperature optical absorption spectroscopy. The experiments were complemented by density-functional-theory-based calculations. High-quality, polycrystalline samples and single crystals of tetragonal copper sulfide were synthesized at 5 GPa and 700 K in a large volume multianvil press. Tetragonal Cu 2 S undergoes a temperature-induced phase transition to an orthorhombic structure at around 202 K with a hysteresis of ±21 K, an enthalpy of reaction of 1.3(2) kJ mol −1 , and an entropy of reaction of 6.5(2) J mol −1 K −1. The temperature dependence of the heat capacity at the transition temperature indicates that the transition from the tetragonal to the low-temperature polymorph is not a single process. The structure of the low-temperature polymorph at 100 K was solved in space group P na2 1. The structure is based on a slightly distorted cubic close packing of sulfur with copper in threefold coordination similar to the structure of tetragonal copper sulfide. The electrical resistance changes several orders of magnitude at the transition following the temperature hysteresis. The activation energy of the conductivity for the tetragonal phase and the low-temperature polymorph are 0.15(2) and 0.22(1) eV, respectively. The direct band gap of the tetragonal polymorph is found to be 1.04(2) eV with the absorption spectrum following Urbach's law. The activation energies and the band gaps of both phases are discussed with respect to the results of the calculated electronic band structures.

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“…Powder X‐ray diffraction patterns data were recorded at 298 K with a STOE STADI 2 diffractometer equipped with a STOE Mythen1K detector in 2 θ ‐ ω transmission scan mode at a 2 θ step size of 0.01 by using monochromatized Cu‐ K α 1 radiation [40 kV, 40 mA, curved germanium (111) monochromator]. Rietveld refinement of powder X‐ray diffractograms was performed by using TOPAS28 software and by utilizing the crystallographic data of Roquesite CuInS 2 ,29 Roxbyite Cu 29 S 16 ,30 Cu 4 SnS 4 ,31 and SnS32 as starting values. Elemental analyses were performed by the micro‐analytical laboratory of the Clemens Schöpf Institute for Organic Chemistry and Biochemistry at the Technische Universität Darmstadt.…”

Section: Methodsmentioning

confidence: 99%

1,2‐Dithiooxalato‐Bridged Heterobimetallic Complexes as Single‐Source Precursors for Ternary Metal Sulfide Semiconductors

et al. 2014

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The new 1,2‐dithiooxalato‐bridged bimetallic Cu–Ga, Cu–In, and Cu–Sn complexes [{(Ph3P)2Cu(μ‐S2C2O2)}3Ga] (1), [{(Ph3P)2Cu(μ‐S2C2O2)}3In] (2), [(Ph3P)2Cu(μ‐S2C2O2)In(S2CNEt2)2] (3), and [{(Ph3P)2Cu(μ‐S2C2O2)}2Sn(S2C2O2)] (4) were prepared and spectroscopically fully characterized. The crystal structures of 2–4 are presented. Complexes 3 and 4 are potential molecular single‐source precursors (SSP) for the ternary semiconductors CuInS2 and Cu2SnS3, respectively, which can be manipulated under ambient conditions. Indeed, a study of the thermal degradation of 3 and 4 revealed that 3 affords pure nanoscaled CuInS2 (mean diameter ca. 2 nm) when the decomposition is carried out in an oleylamine solution by using a hot‐injection or arrested‐precipitation technique at temperatures well below 250 °C. In contrast, 4 decomposes under the same reaction conditions in an ambiguous manner and forms mixed binary chalcogenide phases. This can be explained by a subtle influence of the relative stability of possible SnII and SnIV intermediates in the case of SSP [{(Ph3P)2Cu(μ‐S2C2O2)}2Sn(S2C2O2)] (4).

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THE CRYSTAL STRUCTURE OF ROXBYITE, Cu58S32

Cited by 45 publications

References 5 publications

Phase Transformations of Copper Sulfide Nanocrystals: Towards Highly Efficient Quantum‐Dot‐Sensitized Solar Cells

Phase Transformations of Copper Sulfide Nanocrystals: Towards Highly Efficient Quantum‐Dot‐Sensitized Solar Cells

Phase transition of tetragonal copper sulfide Cu2S at low temperatures

1,2‐Dithiooxalato‐Bridged Heterobimetallic Complexes as Single‐Source Precursors for Ternary Metal Sulfide Semiconductors

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