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Journal Article

Pressure-induced structural and electronic transitions in kesterite-type Cu2ZnSnS4

Authors
/persons/resource/iliefthi

Efthimiopoulos,  I.
4.3 Chemistry and Physics of Earth Materials, 4.0 Geomaterials, Departments, GFZ Publication Database, Deutsches GeoForschungsZentrum;

Küllmey,  Tim
External Organizations;

/persons/resource/speziale

Speziale,  S.
4.3 Chemistry and Physics of Earth Materials, 4.0 Geomaterials, Departments, GFZ Publication Database, Deutsches GeoForschungsZentrum;

Pakhomova,  Anna S.
External Organizations;

Quennet,  Marcel
External Organizations;

Paulus,  Beate
External Organizations;

Ritscher,  Anna
External Organizations;

Lerch,  Martin
External Organizations;

/persons/resource/mkoch

Koch-Müller,  M.
4.3 Chemistry and Physics of Earth Materials, 4.0 Geomaterials, Departments, GFZ Publication Database, Deutsches GeoForschungsZentrum;

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3473898.pdf
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3473898_postprint.pdf
(Postprint), 2MB

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Citation

Efthimiopoulos, I., Küllmey, T., Speziale, S., Pakhomova, A. S., Quennet, M., Paulus, B., Ritscher, A., Lerch, M., Koch-Müller, M. (2018): Pressure-induced structural and electronic transitions in kesterite-type Cu2ZnSnS4. - Journal of Applied Physics, 124, 8, 085905.
https://doi.org/10.1063/1.5047842


Cite as: https://gfzpublic.gfz-potsdam.de/pubman/item/item_3473898
Abstract
We have performed structural investigations of ordered kesterite-type Cu2ZnSnS4 up to 30 GPa. Our current X-ray diffraction results clearly excluded the presence of a kesterite → disordered kesterite transition reported previously between 7 and 9 GPa. Nevertheless, specific anomalies connected with the Cu-S bond length of the starting kesterite-type phase are evidenced close to 6 GPa, indicating subtle structural effects at play in this system. Moreover, we have indexed the high-pressure modification of Cu2ZnSnS4 adopted above 16 GPa to a disordered GeSb-type structure, a tetragonally distorted rocksalt-type modification. Full decompression leads to the adoption of a disordered sphalerite/zincblende-type structure. Our complementary density functional theory calculations reproduce accurately the experimental observations and indicate the possibility of a metallic high-pressure GeSb-type phase, unlike the starting semiconducting kesterite-type Cu2ZnSnS4 structure.