Construction of CZTS laminated PSCs with efficient and stability: Further optimization based on SCAPS-1D and first principle studies

Abstract

Perovskite solar cells (PSCs) have received more and more attention because they have the following advantages, such as good photoelectric conversion effect, simple preparation process and sufficient raw materials. Laminated PSCs have high power conversion efficiency (PCE), light weight, thin thickness, large flexibility, translucency, good low light effect, color can be customized and so on. But its technological maturity still needs to be improved. The addition of sulfur in chalcogenides may change the structure and performance of perovskites. The introduction of sulfur atoms may affect the crystal structure of perovskites. SCAPS-1D and DFT are used to study the performance of a layered PSCs device with chalcogenide compounds CZTS (Cu₂ZnSnS₄) and CNGS (Cu₂NiGeS₄) as absorption layers is provided. The material characteristic of the absorb layer were analyzed and calculated by VASP software, and the property of the cells was optimized by SCAPS-1D. The setting of IDL layer is improved, which provides enlightenment for future work. Innovative applications without etl layers reduce costs while increasing efficiency. The PCE and FF of the optimized structure reached 30.22 % and 82.28 %.In this work, VASPKIT is used to process and analyze the data in the first-principle calculation, and further study the internal mechanism of the absorption layer, which lays a foundation for the further development of the material in the future. What is exciting is that the device has wonderful stability at extreme temperatures. These results indicate that the superposed perovskite solar cells provide inspiration for the work of subsequent researchers.