TIAN Ruirui, YANG Peiyu, HU Bojin, LI Yiyang, XU Can. Second-order nonlinear optical response based on codoped C32 multipole moments modulation[J]. Journal of Applied Optics, 2023, 44(4): 726-735. DOI: 10.5768/JAO202344.0401004
Citation: TIAN Ruirui, YANG Peiyu, HU Bojin, LI Yiyang, XU Can. Second-order nonlinear optical response based on codoped C32 multipole moments modulation[J]. Journal of Applied Optics, 2023, 44(4): 726-735. DOI: 10.5768/JAO202344.0401004

Second-order nonlinear optical response based on codoped C32 multipole moments modulation

  • Using C32 molecule as the skeleton of multipole moments, two types of substitutional co-doped fullerene derivatives C28B2N2 and C28B2P2 were designed with 16 isomers. The electronic properties, linear polarizability α and first hyperpolarizability β were studied by CAM-B3LYP method of density functional theory (DFT). The results show that the HOMO-LUMO gap of the doped molecules becomes smaller, and the values of α and β of C28B2P2 are larger than those of C28B2P2. Additionally, dipole molecules in these molecules have large β, while the octapolar molecules have smaller β. The structure with excellent second-order nonlinear optical (NLO) response characteristics is selected. The calculation results of time-dependent density functional theory (TD-DFT) method show that, compared with C32, the response range of absorption spectra of all doped structures becomes wider, the maximum intensity becomes weaker, and the position of the maximum absorption wavelength may be red-shifted or blue-shifted. Based on the sum-over-states (SOS) method, the two-level or three-level formulas are used to explain the origin of large β in two co-doped structures, and verify the related electronic excitation type is π→π* excitation.
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