High-pressure behavior of disodered kesterite-type Cu2ZnSnS4

被引：5
作者：
Efthimiopoulos, Ilias [1 ,2 ]
Kullmey, Tim [3 ]
Speziale, Sergio [1 ]
Pakhomova, Anna S. [4 ]
Quennet, Marcel [3 ]
Paulus, Beate [3 ]
Ritscher, Anna [5 ,6 ]
Lerch, Martin [6 ]
机构：
[1] GFZ German Res Ctr Geosci Telegrafenberg, D-14473 Potsdam, Germany
[2] Univ Greifswald, Inst Phys, Felix Hausdorff Str 6, D-17489 Greifswald, Germany
[3] Free Univ Berlin, Inst Chem & Biochem, Takustr 3, D-14195 Berlin, Germany
[4] DESY, PETRA III, D-22607 Hamburg, Germany
[5] Helmholtz Zentrum Berlin Mat & Energie, Hahn Meitner Pl 1, D-14109 Berlin, Germany
[6] Tech Univ Berlin, Inst Chem, Str 17,Juni 135, D-10623 Berlin, Germany
来源：
APPLIED PHYSICS A-MATERIALS SCIENCE & PROCESSING | 2021年 / 127卷 / 08期
关键词：
Kesterite; Pressure; Structure; XRD; Raman; ORDER-DISORDER TRANSITION; INITIO MOLECULAR-DYNAMICS; TOTAL-ENERGY CALCULATIONS; RAMAN-SCATTERING; FINITE STRAIN; SINGLE-CRYSTAL; SOLAR-CELLS; STATE; SPECTROSCOPY; EFFICIENCY;
D O I：
10.1007/s00339-021-04745-w
中图分类号：
T [工业技术];
学科分类号：
08 ;
摘要：
We have investigated the high-pressure structural and vibrational behavior of the disordered kesterite-type Cu2ZnSnS4 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 Cu2ZnSnS4 modification.
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页数：11
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