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Author Quennet, Marcel ♦ Ritscher, Anna ♦ Lerch, Martin ♦ Paulus, Beate
Source United States Department of Energy Office of Scientific and Technical Information
Content type Text
Language English
Subject Keyword INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY ♦ ABSORPTION SPECTRA ♦ COMPUTERIZED SIMULATION ♦ COPPER IONS ♦ ELECTRIC POTENTIAL ♦ ELECTRONIC STRUCTURE ♦ EXPERIMENTAL DATA ♦ LATTICE PARAMETERS ♦ ORDER-DISORDER TRANSFORMATIONS ♦ SULFIDES ♦ TEMPERATURE RANGE 0400-1000 K ♦ TIN COMPOUNDS ♦ ZINC COMPOUNDS
Abstract In this work the Cu/Zn order-disorder transition in Cu{sub 2}ZnSnS{sub 4} kesterites on Wyckoff positions 2c and 2d was investigated by a structural and electronic analysis in theory and experiment. For experimental investigations stoichiometric samples with different Cu/Zn order, annealed in the temperature range of 473–623 K and afterwards quenched, were used. The optical gaps were determined using the Derivation of Absorption Spectrum Fitting (DASF) method. Furthermore, the order-disorder transition was examined by DFT calculations for a closer analysis of the origins of the reduced band gap, showing a good agreement with experimental data with respect to structural and electronic properties. Our studies show a slight increase of lattice parameter c in the kesterite lattice with increasing disorder. Additionally, a reduced band gap was observed with increasing disorder, which is an effect of newly occurring binding motifs in the disordered kesterite structure. - Highlights: • Experimental and theoretical investigation on the order-disorder transition in kesterites. • Slight enlargements of lattice constants due to disorder in experiment and theory. • Strong band gap fluctuations with decreasing order. • Electronic structure deviations due to changing binding motifs. • Disorder as possible main source of low open-circuit voltages.
ISSN 00224596
Educational Use Research
Learning Resource Type Article
Publisher Date 2017-06-15
Publisher Place United States
Journal Journal of Solid State Chemistry
Volume Number 250


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