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Structural and electronic evolution in the Cu3SbS4-Cu3SnS4solid solution
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DOI：10.1039/d0tc01804j.png)
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Abstract
En 中文
Cu(3)Sb(1-x)Sn(x)S(4)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 lowx-value compositions in the Cu(3)Sb(1-x)Sn(x)S(4)system exhibiting the ordered famatinite structure and compositions abovex= 0.7 showing progressive disorder on the cation sublattice. The semiconducting behaviour of Cu(3)SbS(4)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.
Keywords:
INITIO MOLECULAR-DYNAMICS
X-RAY PHOTOELECTRON
THERMOELECTRIC PERFORMANCE
THERMAL-CONDUCTIVITY
FORMATION MECHANISM
THIN-FILM
KURAMITE
NANOCRYSTALS
CU3SBS4
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