• Acta Optica Sinica
  • Vol. 38, Issue 9, 0902002 (2018)
Guoliang Xu*, Fuxia Liu, Zhansheng Lu, and Ran Wang
Author Affiliations
  • College of Physics and Materials Science, Henan Normal University, Xinxiang, Henan 453007, China
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    DOI: 10.3788/AOS201838.0902002 Cite this Article Set citation alerts
    Guoliang Xu, Fuxia Liu, Zhansheng Lu, Ran Wang. Modulation Characteristic of External Electric Field on Electronic Structure and Spectrum of One-Dimensional (SiO2)10 Molecular with Single Chain[J]. Acta Optica Sinica, 2018, 38(9): 0902002 Copy Citation Text show less

    Abstract

    One-dimensional silicon dioxide nanomaterials are one of the hot topics in the research of luminescent materials. As a candidate material for high-efficiency luminescent materials, it is necessary to understand its electronic structure parameters and spectral data. One-dimensional (SiO2)10 molecule with chain structure is selected as the research object, and the molecular ground state is obtained by the density functional B3LYP method. The effect of external electric field intensity on the electronic structure characteristics of the molecule is investigated systematically. Meanwhile, the excitation characteristics of the molecule at different electric field intensities are explored using the time-dependent density functional theory TD-B3LYP. The results show that the obtained molecular electronic structure parameters agree well with the existing literature values. The increase or decrease of the Si-O bond length in each unit ring is entirely determined by the direction of applied electric field. For the excitation characteristics, the absorption peak appearing around 240 nm, which is consistent with the existing experimental results, and the obtained 180 nm absorption peak with relatively high intensity is rarely mentioned in the literature. With the increase of the external electric field intensity, the excitation energy of the excited states decreases, and the wavelength of the absorption spectra has a red shift. At the same time, it has been found that certain external electric fields can make some forbidden excited states into transitional excited states, which means that a specific external electric field regulation can be used for the molecule to absorb the spectrum at some certain wavelengths.
    Guoliang Xu, Fuxia Liu, Zhansheng Lu, Ran Wang. Modulation Characteristic of External Electric Field on Electronic Structure and Spectrum of One-Dimensional (SiO2)10 Molecular with Single Chain[J]. Acta Optica Sinica, 2018, 38(9): 0902002
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