| Cite this article as: Zhang Yu-Hong,Li Bo,Chen Zi-Ran,Li Yuan,Xu You-Hui,Zhang Li-Ping,He Xu-Dong. Theoretical Study on the Second-order Nonlinear Optical Properties of bisazo-dibenzo [b,i] thianthracene -[2,3-b] benzene-5,7,12, 14-tetrone derivative molecules [J]. J. At. Mol. Phys.(原子与分子物理学报), 2025, 42: 021003 (in Chinese) |
| Theoretical Study on the Second-order Nonlinear Optical Properties of bisazo-dibenzo [b,i] thianthracene -[2,3-b] benzene-5,7,12, 14-tetrone derivative molecules |
| Hits 176 Download times 281 Received:April 20, 2023 Revised:May 07, 2023 |
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| DOI
10.19855/j.1000-0364.2025.021003 |
| Key Words
bisazo, dibenzo[b,i]thianthracene-[2,3-b]benzene-5,7,12,14-tetrone, density functional theory, electronic absorption spectra, second-order nonlinear optical property |
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| Abstract
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| The geometric configuration optimizing and frequency operation of 26 bisazo-dibenzo[b,i]thianthracene-[2,3-b]benzene-5,7,12,14-tetrone (DNTBTRA)derivative molecules were studied by density functional theory (DFT) M06-2X method at 6-311+g (d, p) basis set level. Specifically, frontier orbitals、electronic absorption spectra and second-order nonlinear optical (NLO) properties were calculated by the time-dependent density functional theory (TD-DFT) TD-M06-2X method. The results show that band gaps of 26 thiaanthracene tetraketone derivative molecules range from 1.33-2.02 eV, belonging to organic semiconductors; and the wavelength of the weakest absorption peak ranges from 601.8 to 609.5 nm. Morever, the 2,10 sites substitution of same azobenzene groups or different azobenzene groups were superior to 2,9 sites in the DNTBTRA molecule，and substituting azobenzene groups with donor-acceptor electronic redicel at the 2,10 sites of the DNTBTRA molecule were superior to azobenzene groups with the same electron donating group, both of which contribute to increasing the second-order nonlinear optical coefficient βμ (or β0) of the DNTBTRA molecule. The para-sites of azobenzene rings substituted by strong electron withdrawing groups (- NO2) and strong electron donating groups (such as - N (CH3) 2, - N (Ph) 3, - N phenylcarbazole, in which order the values of β0 increases) was found to be beneficial to improve the second-order NLO property of the system, resulting in second-order NLO materials with excellent performance. |
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