Citation: YANG Li-Jun, LI Hong, YI Ling-Ya, ZHAO Wen-Hua. Absorption and Fluorescence Properties of Oxidized and N-doped Graphene Quantum Dots: A Time-dependent DFT Study[J]. Chinese Journal of Structural Chemistry, ;2015, 34(12): 1803-1812. doi: 10.14102/j.cnki.0254-5861.2011-0837 shu

Absorption and Fluorescence Properties of Oxidized and N-doped Graphene Quantum Dots: A Time-dependent DFT Study

1.
Chemistry Synthesis and Pollution Control Key Laboratory of Sichuan Province, College of Chemistry and Chemical Engineering, China West Normal University, Nanchong 637009, Sichuan, China

Received Date: 5 June 2015
Available Online: 25 August 2015
Fund Project: This project was supported by the Scientific Research Fund of Science & Technology Department of Sichuan Province (201lJYZOl8) (201lJYZOl8)Education Department of Sichuan Provincial (12ZA170) (12ZA170)

Absorption and emission properties of oxidized graphene quantum dots (GQDs) and amino functionalized GQDs (NG) were explored by B3LYP method combined with 6-31G (d) basis set. The oxygen- and nitrogen-containing groups can tune the intensity as well as the wavelength of absorption and emission. The groups such as hydroxyl, carboxyl, amino, amide, and pyridine-like N can appropriately lengthen the absorption and emission wavelength of GQDs. However, the carbonyl group, graphitic-like N, and pyrrolic-like N obviously decrease the oscillator strength and lengthen the emission wavelength of GQDs out of the visible region. The lowest excited state S₁ of NG has the strongest emission in investigated complexes, which indicates that it is an excellent luminous material. The theoretical investigations verify that the oxygen- and nitrogen-related groups can tune the luminescence of GQDs. The fluorescence quenching of GQDs reduced by ammonia mainly depends on the graphitic-like and pyrrolic-like N.
- absorption,
- density functional theory,
- graphene,
- fluorescence,
- amino function
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