Structural aspects of adamantine like multinary chalcogenides

Schorr, Susan

doi:10.1016/j.tsf.2006.12.100

Cited by 156 publications

(88 citation statements)

References 19 publications

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“…4(b)], due to the coordination increase of the metal cations with respect to sulfur anions from fourfold to sixfold. Given that the kesterite phase is structurally related to the sphalerite-and chalcopyrite-type structures, 10 the pressure-induced transition towards a RS-type phase is consistent with the general trend of the latter structures upon compression. 46,47 As for the observation of Raman signal in the stability range of the Raman-inactive NaCl-type phase [inset in Fig.…”

supporting

confidence: 73%

“…8,9 This phase is structurally derived from the sphalerite-type structure by a doubling of the respective c-axis, resulting from alternating cationic (Cu/Sn or Cu/Zn) layers separated by sulfur anions. 10 Consequently, all of the cations are tetrahedrally coordinated with respect to the anions. Even though the KS phase represents an ordered cationic arrangement, i.e., each cation occupies a unique Wyckoff site, cationic disorder is quite common in this material.…”

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confidence: 99%

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Structural transitions of ordered kesterite-type Cu2ZnSnS4 under pressure

Efthimiopoulos

Ritscher

Lerch

et al. 2017

Applied Physics Letters

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We have investigated the high-pressure structural and vibrational behavior of the ordered kesterite-type Cu 2 ZnSnS 4 compound. Our investigations have revealed two structural transitions: a kesterite-to-disordered kesterite transition was observed between 7 and 9 GPa, which involves a Zn/Cu disorder within the respective cationic sublattice, whereas a rocksalt-type structure was realized at $15 GPa. The latter transition is accompanied by a cationic coordination increase from fourfold-to-sixfold with respect to the sulfur anions. The predicted kesterite-to-stannite transition was not detected. Furthermore, our high-pressure Raman studies have shown that the aforementioned Zn/Cu cationic disorder will always be present in Cu 2 ZnSnS 4 under relatively moderate compression. Published by AIP Publishing. [http://dx

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confidence: 73%

mentioning

confidence: 99%

Structural transitions of ordered kesterite-type Cu2ZnSnS4 under pressure

Efthimiopoulos

Ritscher

Lerch

et al. 2017

Applied Physics Letters

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“…CZTS crystallizes with the kesterite/stannite structure, I-4/I42m space group which is of the adamantine family [14]. Its unit cell parameters are a: 5.435 Å and c: 10.843 Å [15].…”

Section: Xrd Analysismentioning

confidence: 99%

Study of polycrystalline Cu2ZnSnS4 films by Raman scattering

Fernandes

Salomé

Cunha

2011

Journal of Alloys and Compounds

663

337

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Cu 2 ZnSnS 4 (CZTS) is a p-type semiconductor that has been seen as a possible low-cost replacement for Cu(In,Ga)Se 2 in thin film solar cells. So far compound has presented difficulties in its growth, mainly, because of the formation of unwanted phases like ZnS, Cu x SnS x+1 , Sn x S y , Cu 2−x S and MoS 2 . X-ray diffraction analysis (XRD), which is mostly used for phase identification cannot resolve some of these phases from the kesterite/stannite CZTS and thus the use of a complementary technique is needed. Raman scattering analysis can help distinguishing these phases not only laterally but also in depth. Knowing the absorption coefficient and using different excitation wavelengths in Raman scattering analysis, one is capable of profiling the different phases present in multi-phase CZTS thin films.This work describes in a concise form the methods used to grow chalcogenide compounds, such as, CZTS, Cu x SnS x+1 , Sn x S y and cubic ZnS based on the sulphurization of stacked metallic precursors. The results of the films' characterization by XRD, electron backscattered diffraction and scanning electron microscopy/energy dispersive spectroscopy techniques are presented for the CZTS phase. The limitation of XRD to identify some of the possible phases that can remain after the sulphurization process are investigated. The results of the Raman analysis of the phases formed in this growth method and the advantage of using this technique in identifying them are presented. Using different excitation wavelengths it is also analysed the CZTS film in depth showing that this technique can be used as non destructive methods to detect unwanted phases.

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“…The energy difference per atom with respect to the stannite structure (I42m) is only of few meV per atom, 3,4,9 proving that kesterite and stannite phases can coexist in experimental samples, and explaining the reported disordered structures. 10 Similarly to chalcopyrites CIGS, quaternary kesterite and stannite CZTS are obtained from the zincblende structure by replacing the Zn cations in such a way that each anion (Se or S) is coordinated by one Zn, one Sn and two Cu atoms. The existence of three distinct cations results in three different cationanion bond lengths, which induce a displacement of the anion from its ideal zincblende site.…”

Section: 8mentioning

confidence: 99%

Band structures of Cu2ZnSnS4 and Cu2ZnSnSe4 from many-body methods

Botti

Kammerlander

Marques

2011

Applied Physics Letters

119

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We calculate the band structures of kesterite and stannite Cu 2 ZnSnS 4 and Cu 2 ZnSnSe 4 , using a state-ofthe-art self-consistent GW approach. Our accurate quasiparticle states allow to discuss: the dependence of the gap on the anion displacement; the key-role of the non-locality of the exchange-correlation potential to obtain good structural parameters; the reliability of less expensive hybrid functional and GGA+U approaches. In particular, we show that even if the band gap is correctly reproduced by hybrid functionals, the bandedge corrections are in disagreement with self-consistent GW results, which has decisive implications for the positioning of the defect levels in the band gap.

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Structural aspects of adamantine like multinary chalcogenides

Cited by 156 publications

References 19 publications

Structural transitions of ordered kesterite-type Cu2ZnSnS4 under pressure

Structural transitions of ordered kesterite-type Cu2ZnSnS4 under pressure

Study of polycrystalline Cu2ZnSnS4 films by Raman scattering

Band structures of Cu2ZnSnS4 and Cu2ZnSnSe4 from many-body methods

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