Crystal growth, phase transition, and nuclear magnetic resonance of organic-inorganic hybrid perovskite NH2(CH3)(2)CdCl3

Understanding the physicochemical properties of organic-inorganic hybrid materials is essential to promote their applications. In this study, a single crystal of NH2(CH3)(2)CdCl3 was grown, and it exhibited a monoclinic structure. Its phase transition temperatures were 460 and 470 K, and it showed sufficient thermal stability. The changes in the NMR chemical shifts of each atom in the crystal with increasing temperature were determined; the chemical shift of H-1 of NH2 in the NH2(CH3)(2) cation changed with temperature, which was correlated to the changes in the chemical shift of N-14 in NH2. The change in Cd-113 chemical shifts indicate the change of six Cl atoms around Cd in CdCl6. Therefore, the change in the coordination geometry of CdCl6 is attributed to the change in the N-H center dot center dot center dot Cl hydrogen bond between the NH2(CH3)(2) cation and CdCl6 anion. In addition, the C-13 activation energies E-a obtained from the spin-lattice relaxation time T-1 rho values are smaller than those of the H-1 E-a values, suggesting that is free compared to H-1 in the cation. We believe that this study furthers our fundamental understanding of organic-inorganic hybrid materials to promote their practical solar cell applications.

Automated summary

Understanding the physicochemical properties of NH2(CH3)(2)CdCl3 single crystal is crucial for its practical applications. The study reveals the thermal stability of NH2(CH3)(2)CdCl3 and the change in coordination geometry is attributed to the variation of the N-H center dot center dot center dot Cl hydrogen bond. In addition, C-13 in the cation exhibits better freedom compared to H-1. This study significantly contributes to the fundamental understanding of organic-inorganic hybrid materials for practical solar cell applications.