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  Gurieva, G.; Többens, D.M.; Levcenco, S.; Unold, T.; Schorr, S.: Cu/Zn disorder in stoichiometric Cu₂ZnSn(S_1-xSe_x)₄ semiconductors: A complementary neutron and anomalous X-ray diffraction study. Journal of Alloys and Compounds 846 (2020), p. 156304/1-8

10.1016/j.jallcom.2020.156304
Open Access Version

Abstract:
The quaternary compound semiconductor Cu2ZnSn(S1-xSex)4 (CZTSSe) which crystallizes in the kesterite type structure, is a promising material to be used as p-type absorber layer in thin film solar cell applications based on earth abundant elements. The absorber band tailing caused by an exceptionally high Cu/Zn disorder is believed to be one of the reasons for the limited open-circuit voltage in CZTSSe-based photovoltaic devices. This work is an experimental study of the Cu/Zn disorder in a unique set of single phase, stoichiometric CZTSSe mixed crystals, synthesized by solid state reaction, by means of neutron powder diffraction and anomalous X-ray powder diffraction. The existence of Cu/Zn disorder was revealed as the only intrinsic point defect in these mixed crystals within the detection limits of our measurements. The order parameter Q was calculated on the basis of the occurring CuZn and ZnCu anti site defects causing the Cu/Zn disorder. Variations of the order parameter with anion composition and the effect on the optoelectronic properties of the partial substitution of Se with S in Cu2ZnSn(S1-xSex)4 was elaborated.