Metastable II–VI sulphides: Growth, characterization and stability

Prior, K. A.; Bradford, C.; Davidson, Ian A.; Moug, Richard T.

doi:10.1016/j.jcrysgro.2010.10.114

Cited by 18 publications

(8 citation statements)

References 49 publications

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“…In particular, ZB is the thermodynamically most stable ZnS phase, while the W polymorph is stable above 1293 K . However, RS structure can only be obtained at relatively high pressures . ZB and W phases have industrial applications, and due their size‐ and shape‐dependent properties both materials are capable of being obtained in different ways to tune their properties to specific needs .…”

Section: Introductionmentioning

confidence: 99%

A DFT Study of Structural and Electronic Properties of ZnS Polymorphs and its Pressure‐Induced Phase Transitions

et al. 2014

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A systematic first‐principles investigation, by using the density functional formalism with the nonlocal B3LYP approximation including a long‐range dispersion correction, has been performed to calculate the structural and electronic properties and phase transitions under pressure of the three phases of ZnS (cubic zinc blende, ZB, hexagonal wurtzite, W, and cubic rock salt, RS). Numerical and analytical fittings have been carried out to determine the equilibrium unit cell geometry and equation of state parameters for the ZnS phases. The band structures, energy gap, density of states, and vibrational frequencies and their pressure dependences are investigated. The present results illustrate that both phases, W and ZB, present very similar enthalpy and the RS phase becomes thermodynamically more stable than ZB and W structures at 15.0 and 15.5 GPa, respectively. These phase transitions are accompanied by an increase of the first shell coordination number of Zn atom and by a cell volume collapse of 13.9% and 14.3% for ZB and W phases, respectively. The atomic contributions of the conduction and valence bands, as well the binding energy for the Zn 3d orbital have been obtained.

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Section: Introductionmentioning

confidence: 99%

A DFT Study of Structural and Electronic Properties of ZnS Polymorphs and its Pressure‐Induced Phase Transitions

et al. 2014

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“…The most stable known selenide of rhenium is the layered transition metal dichalcogenide ReSe 2 but it is likely to be possible to obtain metastable zincblende ReSe layers by non‐equilibrium growth techniques such as molecular beam epitaxy, as has been demonstrated for numerous other transition metal chalcogenides including (for example) MnSe , CrSe (), and MnTe (). Furthermore, HgSe, the end‐member of the 5 d ‐selenide series to which ReSe would belong, occurs naturally in the zincblende structure with a lattice parameter of 6.085 Å and can be grown by MBE on GaSb substrates ().…”

Section: Introductionmentioning

confidence: 99%

Rhenium monoselenide: An investigation by density functional theory

Wolverson

2016

Phys. Status Solidi B

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Abstractauthoren The lattice parameters and the relative stability of the hypothetical material ReSe have been calculated within the LDA approximation in the NaCl, NiAs, and zincblende structures. The zincblende phase appears to remain metallic even when possible strong Coulomb correlations between Re 5d electrons are taken into account by the introduction of a Hubbard U term. Spin‐polarized calculations predict a non‐magnetic phase for U up to 7 eV. Calculations of the phonon dispersion of zincblende ReSe point to an instability with respect to a tetragonal distortion and this raises the interesting possibility that it may also be possible to obtain ReSe experimentally in the PbO (FeSe) structure.

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“…8 Since the phase evolution depends strongly on the process conditions, understanding the relationship between key process conditions and the reaction pathway is paramount. [9][10][11] Therefore, an in-situ RTP facility for the characterization of the reaction pathways as a function of processing parameters (e.g., ramp rate, processing temperature, and precursor) is particularly useful here. a) Author to whom correspondence should be addressed.…”

Section: Introductionmentioning

confidence: 99%

Rapid thermal processing chamber for in-situ x-ray diffraction

Ahmad

Campen

Fields

et al. 2015

Review of Scientific Instruments

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Rapid thermal processing (RTP) is widely used for processing a variety of materials, including electronics and photovoltaics. Presently, optimization of RTP is done primarily based on ex-situ studies. As a consequence, the precise reaction pathways and phase progression during the RTP remain unclear. More awareness of the reaction pathways would better enable process optimization and foster increased adoption of RTP, which offers numerous advantages for synthesis of a broad range of materials systems. To achieve this, we have designed and developed a RTP instrument that enables real-time collection of X-ray diffraction data with intervals as short as 100 ms, while heating with ramp rates up to 100 °Cs(-1), and with a maximum operating temperature of 1200 °C. The system is portable and can be installed on a synchrotron beamline. The unique capabilities of this instrument are demonstrated with in-situ characterization of a Bi2O3-SiO2 glass frit obtained during heating with ramp rates 5 °C s(-1) and 100 °C s(-1), revealing numerous phase changes.

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Metastable II–VI sulphides: Growth, characterization and stability

Cited by 18 publications

References 49 publications

A DFT Study of Structural and Electronic Properties of ZnS Polymorphs and its Pressure‐Induced Phase Transitions

A DFT Study of Structural and Electronic Properties of ZnS Polymorphs and its Pressure‐Induced Phase Transitions

Rhenium monoselenide: An investigation by density functional theory

Rapid thermal processing chamber for in-situ x-ray diffraction

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