부산대학교 도서관

Cadmium-based compounds have emerged as outstanding multifunctional materials due to their excellent optical and multistate switching properties. However, the hybrid compound often faces challenges such as a low transition temperature and poor fluorescence. It is necessary to understand the structure–property relationships to enhance compound performance. Herein, through H/F substitution strategy, we synthesized a multifunctional compound, (4,4-DCA)2CdCl4(4,4-DCA = 4,4-difluorocyclohexylammonium) (1), which exhibits reversible solid-state phase transition, a wide optical band gap, and blue fluorescence emission. The transition temperature is significantly increased by 42 K after fluorinating the previously reported compound because of the higher rotational energy barrier of the fluorinated cation. Moreover, through the Sb doping strategy, the quantum yields significantly improved by ∼20%, and the average fluorescence lifetime also increased. First-principles calculations revealed that Sb doping altered the frontier orbital, and the exciton carrier can return to the ground state more rapidly via Sb orbitals. This work demonstrates the enhancement of chemical properties through H/F substitution and a metal-doping strategy, providing insights into the scientific modification-induced improvement in compound performances.