2013
DOI: 10.1021/cg301173k
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Ethylenediamine-Mediated Wurtzite Phase Formation in ZnS

Abstract: Computational detailsElectronic structure calculations based on density functional theory (DFT) [1] are carried out using accurate plane augmented wave (PAW) method [2] as implemented in Vienna Ab initio Simulations Package (VASP) [3]. The exchange-correlation energy functional as given by Perdew, Burke and Ernzerhof (PBE) [4] is used, since it is known to provide descent estimates for electronic properties. The valence electronic configurations used for Zn and S are 4s 2 3d 10

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Cited by 94 publications
(47 citation statements)
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“…This might be indicative for the precipitation of both ZnS modifications, zinc blende and wurtzite, under this reaction conditions. This observation is in accordance with the XRD results and with previous reports pointing out, that ZnS nanoparticles in sphalerite and wurtzite structure types can be obtained simultaneously in a low temperature synthesis process , …”
Section: Resultssupporting
confidence: 93%
See 1 more Smart Citation
“…This might be indicative for the precipitation of both ZnS modifications, zinc blende and wurtzite, under this reaction conditions. This observation is in accordance with the XRD results and with previous reports pointing out, that ZnS nanoparticles in sphalerite and wurtzite structure types can be obtained simultaneously in a low temperature synthesis process , …”
Section: Resultssupporting
confidence: 93%
“…As is well known, ZnS exists in two modifications, the cubic zinc blende (sphalerite) and the hexagonal wurtzite structure type . Both forms comprise Zn and S atoms in tetrahedral coordination, while the stacking sequence of atomic layers is different.…”
Section: Resultsmentioning
confidence: 99%
“…[18][19][20] The results from X-ray diffraction (XRD) and transmission electron microscopy (TEM) experiments showed that the morphology and dimension of the ZnS Qdots remained unaltered following complexation reaction with CuQ 2 (SI, Figure S5-7). 25 Further, Fourier transform infrared spectroscopic (FTIR) measurements of the QDC indicated the presence of octahedral MQ 2 (M=Zn or Cu) complexes on the surface of Qdots (refer to SI, Figure S8). [17][18][19][20] Atomic absorption spectroscopic (AAS) measurements indicated the incorporation of small amount of Cu 2+ ions (2.2 mol %) in Qdot (which may be in the form of CuS or CuQ 2 ), following complexation reaction with CuQ 2 , while there was no significant change in the Zn 2+ concentration (SI , Table S4).…”
Section: Resultsmentioning
confidence: 99%
“…ZnS samples with different sphalerite-wurtzite ratios were fabricated via modified hydrothermal processes with the ZnS(EN) 0.5 (EN=ethylenediamine) precursor 30,39 . The ZnS(EN) 0.5 is prepared by a solvothermal reaction of Zn 2+ with thiourea in ethylenediamine medium at 160 ºC.…”
Section: Experimental Synthesismentioning
confidence: 99%