Synthesis, crystal structure, thermal stability, and photovoltaic properties of organic-inorganic hybridized copper-based perovskite single crystals modulated by organics.

• The (C 6 H 9 N 2) 2 CuCl 4 and (C 6 H 18 N 2) 2 Cu 2 Cl 8 are zero-dimensional single crystals synthesized by solvent evaporation. • The crystal structures of (C 6 H 9 N 2) 2 CuCl 4 and (C 6 H 18 N 2) 2 Cu 2 Cl 8 were studied. • The effects of A-position regulation on light absorption and thermal stability of sample were studied. Organic-inorganic hybridized perovskite have excellent photovoltaic properties, especially Pb-based organic-inorganic perovskite polycrystalline thin films based on Pb-based organic-inorganic perovskite have achieved high power conversion efficiency, but the polycrystalline materials have a large number of grain boundaries and defects, which are susceptible to the influence of water and oxygen, leading to structural degradation, poor stability, high toxicity and slow degradation, which are not friendly to the environment. Therefore, in this paper, two copper-based organic-inorganic hybrid perovskite single crystals (C 6 H 9 N 2) 2 CuCl 4 and (C 6 H 18 N 2) 2 Cu 2 Cl 8 were synthesized by using the method of organic modulation, and were investigated by single-crystal X-ray diffraction, powder X-ray diffraction, Fourier transform infrared (FTIR) spectroscopy, Raman spectroscopy, thermogravimetric analysis, and UV–vis diffuse reflectance spectroscopy. The samples were analyzed in detail for crystal structure, chemical groups, bond characterization, optical and thermal stability. The results show that (C 6 H 9 N 2) 2 CuCl 4 and (C 6 H 18 N 2) 2 Cu 2 Cl 8 single crystals belong to the C2 / c space group of the monoclinic crystal system and the P - 1 space group of the triclinic crystal system, respectively. The optical band gap of (C 6 H 9 N 2) 2 CuCl 4 is 2.45 eV, which is stable up to 179 °C, and that of (C 6 H 18 N 2) 2 Cu 2 Cl 8 is 2.47 eV, which is stable up to 163 °C. The thermal stability of the crystals can be regulated by changing the organic cation in the A-site, but the optical band gap of the crystals cannot be regulated significantly. [Display omitted] [ABSTRACT FROM AUTHOR]