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Structural and Electronic Evolution in the Cu 3 SbS 4-Cu 3 SnS 4 Solid Solution

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Structural and Electronic Evolution in the Cu 3 SbS 4-Cu 3 SnS 4 Solid Solution. / Bonini, Nicola; Weber, Cedric; Di Paola, Cono; Laricchia, Savio.

In: Journal of Materials Chemistry C, 15.07.2020.

Research output: Contribution to journalArticle

Harvard

Bonini, N, Weber, C, Di Paola, C & Laricchia, S 2020, 'Structural and Electronic Evolution in the Cu 3 SbS 4-Cu 3 SnS 4 Solid Solution', Journal of Materials Chemistry C.

APA

Bonini, N., Weber, C., Di Paola, C., & Laricchia, S. (2020). Structural and Electronic Evolution in the Cu 3 SbS 4-Cu 3 SnS 4 Solid Solution. Journal of Materials Chemistry C.

Vancouver

Bonini N, Weber C, Di Paola C, Laricchia S. Structural and Electronic Evolution in the Cu 3 SbS 4-Cu 3 SnS 4 Solid Solution. Journal of Materials Chemistry C. 2020 Jul 15.

Author

Bonini, Nicola ; Weber, Cedric ; Di Paola, Cono ; Laricchia, Savio. / Structural and Electronic Evolution in the Cu 3 SbS 4-Cu 3 SnS 4 Solid Solution. In: Journal of Materials Chemistry C. 2020.

Bibtex Download

@article{582c1943a5aa443b92ee3e2547dc1242,
title = "Structural and Electronic Evolution in the Cu 3 SbS 4-Cu 3 SnS 4 Solid Solution",
abstract = "Cu3Sb1−xSnxS4 samples with 0.0 ≤ x ≤ 1.0 were synthesized from pure elements by mechanical alloying combined with spark plasma sintering. The structural and electronic properties of these compounds were characterized by powder X-ray and neutron diffraction, X-ray photoelectron spectroscopy (XPS), magnetic susceptibility and electrical and thermal transport measurements, and the experimental results compared against those calculated from hybrid density functional theory. A full solid solution is found between famatinite (Cu3SbS4) and kuramite (Cu3SnS4), with low x-value compositions in the Cu3Sb1−xSnxS4 system exhibiting the ordered famatinite structure and compositions above x = 0.7 showing progressive disorder on the cation sublattice. The semiconducting behaviour of Cu3SbS4 becomes increasingly more metallic and paramagnetic with increasing Sn content as holes are introduced into the system. Neutron diffraction data confirm that the sulfur stoichiometry is maintained, while XPS results show Cu remains in the monovalent oxidation state throughout, suggesting that hole carriers are delocalized in the metallic band structure. The order–disorder transition is discussed in terms of the defect chemistry and the propensity towards disorder in these compounds.",
author = "Nicola Bonini and Cedric Weber and {Di Paola}, Cono and Savio Laricchia",
year = "2020",
month = jul,
day = "15",
language = "English",
journal = "Journal of Materials Chemistry C",
issn = "2050-7526",
publisher = "Royal Society of Chemistry",

}

RIS (suitable for import to EndNote) Download

TY - JOUR

T1 - Structural and Electronic Evolution in the Cu 3 SbS 4-Cu 3 SnS 4 Solid Solution

AU - Bonini, Nicola

AU - Weber, Cedric

AU - Di Paola, Cono

AU - Laricchia, Savio

PY - 2020/7/15

Y1 - 2020/7/15

N2 - Cu3Sb1−xSnxS4 samples with 0.0 ≤ x ≤ 1.0 were synthesized from pure elements by mechanical alloying combined with spark plasma sintering. The structural and electronic properties of these compounds were characterized by powder X-ray and neutron diffraction, X-ray photoelectron spectroscopy (XPS), magnetic susceptibility and electrical and thermal transport measurements, and the experimental results compared against those calculated from hybrid density functional theory. A full solid solution is found between famatinite (Cu3SbS4) and kuramite (Cu3SnS4), with low x-value compositions in the Cu3Sb1−xSnxS4 system exhibiting the ordered famatinite structure and compositions above x = 0.7 showing progressive disorder on the cation sublattice. The semiconducting behaviour of Cu3SbS4 becomes increasingly more metallic and paramagnetic with increasing Sn content as holes are introduced into the system. Neutron diffraction data confirm that the sulfur stoichiometry is maintained, while XPS results show Cu remains in the monovalent oxidation state throughout, suggesting that hole carriers are delocalized in the metallic band structure. The order–disorder transition is discussed in terms of the defect chemistry and the propensity towards disorder in these compounds.

AB - Cu3Sb1−xSnxS4 samples with 0.0 ≤ x ≤ 1.0 were synthesized from pure elements by mechanical alloying combined with spark plasma sintering. The structural and electronic properties of these compounds were characterized by powder X-ray and neutron diffraction, X-ray photoelectron spectroscopy (XPS), magnetic susceptibility and electrical and thermal transport measurements, and the experimental results compared against those calculated from hybrid density functional theory. A full solid solution is found between famatinite (Cu3SbS4) and kuramite (Cu3SnS4), with low x-value compositions in the Cu3Sb1−xSnxS4 system exhibiting the ordered famatinite structure and compositions above x = 0.7 showing progressive disorder on the cation sublattice. The semiconducting behaviour of Cu3SbS4 becomes increasingly more metallic and paramagnetic with increasing Sn content as holes are introduced into the system. Neutron diffraction data confirm that the sulfur stoichiometry is maintained, while XPS results show Cu remains in the monovalent oxidation state throughout, suggesting that hole carriers are delocalized in the metallic band structure. The order–disorder transition is discussed in terms of the defect chemistry and the propensity towards disorder in these compounds.

M3 - Article

JO - Journal of Materials Chemistry C

JF - Journal of Materials Chemistry C

SN - 2050-7526

ER -

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