Study of the mechanochemical process to crystalline Cu2ZnSnS4 powder

• Detailed analysis of the mechanochemical synthesis to phase pure kesterite powder.
• SnCu/Zn and Cu/ZnSn anti-site defects observed by high temperature X-ray diffraction at 500 °C.
• These anti-site defects heal out rapidly during cooling to ambient temperature with a cooling rate of 60 K/h.

Kesterite-type Cu2ZnSnS4 was synthesized from the corresponding binary sulfides by a mechanochemical route in a planetary ball mill. The reaction progress during this milling step was followed within a time range of 10–180 min by powder X-ray diffraction. In addition, the crystallization of the milled material was studied in situ by high-temperature X-ray diffraction methods in the temperature range of 300–500 °C. Significant disorder (cation distribution) was observed at 500 °C, strongly decreasing during cooling down to ambient temperature with a rate of 60 K/h.

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