Yang Xiaowei, Liu Nanshu, Zhao Jijun, Zhou Si
Key Laboratory of Materials Modification by Laser, Ion and Electron Beams (Dalian University of Technology), Ministry of Education, Dalian 116024, China.
Beijing Key Laboratory of Optoelectronic Functional Materials and Micro-Nano Devices, Department of Physics, Renmin University of China, Beijing 100872, People's Republic of China.
J Chem Phys. 2024 Jun 21;160(23). doi: 10.1063/5.0214967.
Endohedrally doped clusters form a large category of cage clusters, with unique structures, diverse elemental compositions, and highly tunable electronic structures and physisochemical properties. They have been widely achieved in laboratory and may serve as functional building blocks for assembling new supermolecular structures and devices. In this paper, for the first time, we disclosed the luminescence properties of endohedrally doped group-IV clusters by time-dependent density functional theory calculations. A total of 64 cage clusters have been explored in terms of stability, emission wavelength, and the energy difference between the first excited singlet and triplet states. The key geometric and electronic factors governing the photophysical properties of these cage clusters were unveiled, to provide crucial insights for crafting atomically precise nanoclusters for optical and optoelectronic applications.
