Experimental and theoretical X-ray K-spectra of sulfur of zincblende-based compounds AgGaS2–CdGa2S4–InPS4

Lavrentyev, A.A.; Gabrelian, B.V.; Dubeiko, V. A.; Nikiforov, I. Ya.; Rehr, J. J.

doi:10.1016/s0022-3697(01)00134-2

Cited by 13 publications

(5 citation statements)

References 6 publications

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“…The upper region on these states combines the Ga 1,2 ‐4p, Cd‐4p, and S‐3p, 3d together. It is worthwhile to mention that our results are comparable with the other results , . Friedrich et al are recently shown that there is a strong contribution of S‐3p orbitals below the Fermi energy and covalent gallium sulfur interactions in CsGaS 2 compound .…”

Section: Resultssupporting

confidence: 91%

Role of the Crystal Lattice Constants and Band Structures in the Optoelectronic Spectra of CdGa₂S₄ by DFT Approaches

Aliabad

Vaezi

Basirat

et al. 2017

Zeitschrift anorg allge chemie

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The electronical and optical properties of CdGa 2 S 4 under high pressures were studied using the full potential linearized augmented plane wave (FP-LAPW) method within the GGA and mBJ exchange correlation potentials from 0.0 to 16.92 GPa. The obtained results show that the lattice constants, bandgap values, and optoelectronic properties are sensitive to applied external pressures. The mBJ results indicate that the bandgap increases and the static dielectric con-* Dr. H. A. Rahnamaye Aliabad 839 stants decrease with increasing the pressure. The two none zero dielectric tensor components show considerable anisotropy between the perpendicular and parallel components. The maximum absorption for x direction in all pressures takes place in vacuum UV region. Also, the plasma frequency shifts to the higher energies with increasing the pressure for application in optical devices. The calculated results by mBJ are in close agreement with the experimental values.

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Section: Resultssupporting

confidence: 91%

Role of the Crystal Lattice Constants and Band Structures in the Optoelectronic Spectra of CdGa₂S₄ by DFT Approaches

Aliabad

Vaezi

Basirat

et al. 2017

Zeitschrift anorg allge chemie

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“…An extension of these studies is required to test our predictions. The systematic proposed in this work could be also applied to other sphalerite-related compounds like defect-chalcopyrite HgGa 2 Se 4 [31] and double-defective chalcopyrite InPS 4 [41], for which transition pressures of 9(2) and 7(2) GPa are predicted. It is important to note here, that the systematic established in this work cannot be applied to ABX 2 and AB 2 X 4 compounds with structures not related to sphalerite similar to LiInSe 2 , and like most of the alkaline-earth digallium tetraselenides, which usually crystallize in an orthorhombic structure [42].…”

Section: Iiid Size Criterionmentioning

confidence: 95%

High-pressure x-ray diffraction study on the structure and phase transitions of the defect-stannite ZnGa2Se4 and defect-chalcopyrite CdGa2S4

Errandonea

Kumar

Manjón

et al. 2008

Journal of Applied Physics

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X-ray diffraction measurements on the sphalerite-derivatives ZnGa 2 Se 4 and CdGa 2 S 4 have been performed upon compression up to 23 GPa in a diamond-anvil cell. ZnGa 2 Se 4 exhibits a defect tetragonal stannite-type structure ( I42m ) up to 15.5 GPa and in the range from 15.5 GPa to 18.5 GPa the low-pressure phase coexists with a high-pressure phase, which remains stable up to 23 GPa. In CdGa 2 S 4 , we find the defect * Corresponding author, Email: daniel.errandonea@uv.es, Fax: (34) 96 3543146, Tel.: (34) 96 354 4475 tetragonal chalcopyrite-type structure ( I4 ) is stable up to 17 GPa. Beyond this pressure a pressure-induced phase transition takes place. In both materials, the high-pressure phase has been characterized as a defect-cubic NaCl-type structure ( Fm3m ). The occurrence of the pressure induced phase transitions is apparently related with an increase of the cation disorder on the semiconductors investigated. In addition, the results allow the evaluation of the axial compressibility and the determination of the equation of state for each compound. The obtained results are compared with those previously reported for isomorphic digallium sellenides. Finally, a systematic study of the pressure-induced phase transition in twenty-three different sphalerite-related ABX 2 and AB 2 X 4 compounds indicates that the transition pressure increases as the ratio of the cationic radii and anionic radii of the compounds increases.

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“…4 is set at the top of the valence band of CdGa 2 Se 4 as suggested in Refs. [33,34] for cadmium thiogallate CdGa 2 S 4 crystallizing in defect chalcopyrite structure similar to that in CdGa 2 Se 4 . The present APW + LO bandstructure calculations reveal the similarity of the results employing the both lattice parameters under consideration, mainly optimized and experimental.…”

Section: Methodsmentioning

confidence: 78%

Electronic structure of cadmium selenogallate CdGa2Se4 as studied using ab initio calculations and X-ray photoelectron spectroscopy

Lavrentyev

Gabrelian

Nikiforov

et al. 2009

Journal of Alloys and Compounds

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Experimental and theoretical X-ray K-spectra of sulfur of zincblende-based compounds AgGaS2–CdGa2S4–InPS4

Cited by 13 publications

References 6 publications

Role of the Crystal Lattice Constants and Band Structures in the Optoelectronic Spectra of CdGa₂S₄ by DFT Approaches

Role of the Crystal Lattice Constants and Band Structures in the Optoelectronic Spectra of CdGa₂S₄ by DFT Approaches

High-pressure x-ray diffraction study on the structure and phase transitions of the defect-stannite ZnGa2Se4 and defect-chalcopyrite CdGa2S4

Electronic structure of cadmium selenogallate CdGa2Se4 as studied using ab initio calculations and X-ray photoelectron spectroscopy

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Experimental and theoretical X-ray K-spectra of sulfur of zincblende-based compounds AgGaS2–CdGa2S4–InPS4

Cited by 13 publications

References 6 publications

Role of the Crystal Lattice Constants and Band Structures in the Optoelectronic Spectra of CdGa2S4 by DFT Approaches

Role of the Crystal Lattice Constants and Band Structures in the Optoelectronic Spectra of CdGa2S4 by DFT Approaches

High-pressure x-ray diffraction study on the structure and phase transitions of the defect-stannite ZnGa2Se4 and defect-chalcopyrite CdGa2S4

Electronic structure of cadmium selenogallate CdGa2Se4 as studied using ab initio calculations and X-ray photoelectron spectroscopy

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Role of the Crystal Lattice Constants and Band Structures in the Optoelectronic Spectra of CdGa₂S₄ by DFT Approaches

Role of the Crystal Lattice Constants and Band Structures in the Optoelectronic Spectra of CdGa₂S₄ by DFT Approaches