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High-pressure behavior of disodered kesterite-type Cu2ZnSnS4

Efthimiopoulos, Ilias; Küllmey, Tim; Speziale, Sergio; Pakhomova, Anna S.; Quennet, Marcel; Paulus, Beate; Ritscher, Anna; Lerch, Martin

FG Anorganische Chemie - Festkörper- und Materialchemie

We have investigated the high-pressure structural and vibrational behavior of the disordered kesterite-type Cu 2 ZnSnS 4 compound at ambient temperature. Our experimental and theoretical investigations have revealed a clear structural transition to a GeSb-type phase close to 15 GPa, a tetragonally distorted variant of the NaCl-type phase. The latter transformation is accompanied by a cationic coordination increase from fourfold to sixfold with respect to the sulfur anions. In addition, a change in the compressibility rate was detected at about 8 GPa within the pressure stability range of the disordered kesterite-type phase. Upon decompression, a disordered zinc blende/sphalerite structure is recovered. We discuss our findings in close conjunction with our recent high-pressure work on the ordered Cu 2 ZnSnS 4 modification.