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The order-disorder transition in Cu2ZnSnS4: A theoretical and experimental study

M. Quennet, A. Ritscher, M. Lerch and B. Paulus – 2017

In this work the Cu/Zn order-disorder transition in Cu2ZnSnS4 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.

Title
The order-disorder transition in Cu2ZnSnS4: A theoretical and experimental study
Author
M. Quennet, A. Ritscher, M. Lerch and B. Paulus
Date
2017
Identifier
DOI: 10.1016/j.jssc.2017.03.018
Source(s)
Citation
J. Solid State Chem. 2017, 250, 140-144