Luminescence properties of endohedrally doped group-IV clusters

Author:

Yang Xiaowei1ORCID,Liu Nanshu23ORCID,Zhao Jijun145ORCID,Zhou Si145ORCID

Affiliation:

1. Key Laboratory of Materials Modification by Laser, Ion and Electron Beams (Dalian University of Technology), Ministry of Education 1 , Dalian 116024, China

2. Beijing Key Laboratory of Optoelectronic Functional Materials and Micro-Nano Devices, Department of Physics, Renmin University of China 2 , Beijing 100872, People’s Republic of China

3. Key Laboratory of Quantum State Construction and Manipulation (Ministry of Education), Renmin University of China 3 , Beijing 100872, China

4. Guangdong Basic Research Center of Excellence for Structure and Fundamental Interactions of Matter, Guangdong Provincial Key Laboratory of Quantum Engineering and Quantum Materials, School of Physics, South China Normal University 4 , Guangzhou 510006, China

5. Guangdong-Hong Kong Joint Laboratory of Quantum Matter, Frontier Research Institute for Physics, South China Normal University 5 , Guangzhou 510006, China

Abstract

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.

Funder

National Natural Science Foundation of China

Foundation for Fundamental Research of China

Publisher

AIP Publishing

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