Table 5. Accurate Structural Data for the CZTS Unit Cell Found in the Scientific Literaturea.
| accurate average composition of the CZTS crystal/powder/thin film | accurate average composition of the CZTS crystallites | crystal structure and space group | a (Å) | defects type on Wyckoff positions |
|---|---|---|---|---|
| c (Å) | ||||
| c/2a | ||||
| single crystal40 | Cu2ZnSnS4, PDF 00-026-0575 | stannite, I-42m (121) | 5.427 | |
| 10.848 | ||||
| 0.9994 | ||||
| Cu1.99ZnSn1.01S4 powder, quenched in ice water37 | Cu2ZnSnS4, PDF 04-015-0223 | partial disordered kesterite, I-42m (121) | 5.4282 | 50% ZnCu (4d) |
| 10.8644 | 50% CuZn (4d) | |||
| 1.0008 | ||||
| (41) Cu1.94Zn1.16Sn0.98S3.92 powder | Cu2ZnSnS4, PDF 04-017-3032 | kesterite, I-4 (82) | 5.4322 | 14% SnCu (2a) |
| 10.8434 | 14% CuSn (2b) | |||
| 0.9981 | ||||
| Cu1.98ZnSn1.05S3.96 single crystal, quenched in ice water35 | Cu2ZnSnS4, PDF 04-015-7542 | partial disordered kesterite, I-42m (121) | 5.434 | 50% ZnCu + 50% CuZn (4d) |
| 10.856 | ||||
| 0.9989 | ||||
| Cu1.996Zn1.001Sn1.008S4.000single crystal42 | Cu2ZnSnS4, PDF 01-080-8225 | kesterite, I-4 (82) | 5.4342 | 13.9% SnCu (2a) |
| 10.8496 | 13.9% CuSn (2b) | |||
| 0.9983 | ||||
| single crystal, quenched in ice water43 | Cu2ZnSnS4, PDF 01-083-4818 | partial disordered kesterite, I-42m (121) | 5.4353 | 50% ZnCu + 50% CuZn (4d) |
| 10.8464 | ||||
| 0.9978 | ||||
| Cu2.00Zn1.02Sn0.99S4.00 powder, cooling rate of 60 K/h44 | Cu2ZnSnS4 | partial disordered kesterite, I-4 (82) | 5.43547 | 28% ZnCu (2c) |
| 10.84438 | 28% CuZn (2d) | |||
| 0.9976 | ||||
| powder from thin film, cooling rate of 5 °C/min to 200 °C, then natural cooling45 | Cu1.969Zn1.19Sn0.841S4 | partial disordered kesterite, I-4 (82) | 5.4380 | 23% ZnCu (2a) |
| 10.857 | 4% CuZn (2d) | |||
| 0.9983 | 15.9% CuSn (2b) | |||
| (46) powder from thin film, cooling rate of 5 °C/min to 200 °C, then natural cooling | Cu2.18Zn1.143Sn0.677S4.00 | partial disordered kesterite, I-4 (82) | 5.4396 | 14.3% ZnCu (2a) |
| 10.8591 | 32.3% CuSn (2b) | |||
| 0.99815 | ||||
| powder from thin film, cooling rate of 5 °C/min to 200 °C, then natural cooling46 | Cu2.063Zn1.095Sn0.842S4.00 | partial disordered kesterite, I-4 (82) | 5.4412 | 36.1% ZnCu (2a) |
| 10.8640 | 26.6% CuZn (2d) | |||
| 0.9983 | 15.8% CuSn (2b) | |||
| powder, natural cooling38 | Cu2.572Zn0.738Sn0.58S3.28, PDF 04-024-9293 | partial disordered kesterite, I-4 (82) | 5.42072 | 8.7% ZnCu + 3% VCu (2a) |
| 10.83023 | 9.9% ZnCu + 1% VCu (2c) | |||
| 0.99897 | 54.9% CuZn + 7% VZn (2d) | |||
| 25% CuSn + 17% ZnSn (2b) | ||||
| 18% VS (8 g) | ||||
| Cu2.134Zn0.837Sn1.040S4.000 single crystal47 | Cu2.12Zn0.82Sn1.06S4 | kesterite, I-4 (82) | 5.42936 | 6% SnCu (2c) |
| 10.8391 | 18% CuZn (2d) | |||
| 0.9982 | ||||
| Cu1.711Zn1.181Sn0.994S4.000 single crystal47 | Cu1.674Zn1.163SnS4, PDF 04–023-6315 | kesterite, I-4 (82) | 5.43006 | 16.3% VCu (2a) |
| 10.8222 | 16.3% ZnCu (2c) | |||
| 0.9965 | ||||
| (42) Cu1.711Zn1.181Sn0.994S4.000 single crystal | Cu1.884Zn1.058SnS4, PDF 04-024-5532 | kesterite, I-4 (82) | 5.4344 | 5.8% VCu (2a) |
| 10.8337 | 5.8% ZnCu (2c) | |||
| 0.9935 | ||||
| powder from thin film, cooling rate of 5 °C/min to 200 °C, then natural cooling46 | Cu1.731Zn1.367Sn0.902S4 | partial disordered kesterite, I-4 (82) | 5.4424 | 38.5% ZnCu (2a) |
| 10.8620 | 50.2% ZnCu (2c) | |||
| 0.9979 | 52.0% CuZn (2d) | |||
| 9.8% CuSn (2b) | ||||
| powder, natural cooling38 | Cu1.933Zn0.577Sn0.39S2.8, PDF 04-024-9292 | partial disordered kesterite, I-4 (82) | 5.43442 | 36% VCu (2a) |
| 10.83451 | 30% VCu (2c) | |||
| 0.9968 | 12.3% CuZn + 44% VZn (2d) | |||
| 47% CuSn + 14% ZnSn (2b) | ||||
| 30% VS (8g) | ||||
| pellets, quenched in iced water48 | Cu2.988Sn1.012S3.6, PDF 04-020-3908 | I-42m (121) | 5.42247 | 48.2% Cu (2b) |
| 10.8259 | 24.1% Sn (4d) | |||
| 0.9982 | 10% VS (8g) |
a
The form of the investigated material (single crystal, powder, and thin film), the cooling rate at the end of the CZTS synthesis process, and the ICDD PDF numbers where the same data are reported are also given.