Abstract
In order to adjust the charge transfer performance and photoelectric characteristics of 2,5-di(pyridine-2-yl)thiophene (DPT) infrastructure, two series of 2,5-di(2-quinolyl)thiophene (DQT) and 2,5-di(3-isoquinolyl)thiophene (DIQT) derivatives were designed by introducing benzene, naphthalene, anthracene, tetrabenzene and pentabenzene at both ends of the molecule to extend the conjugated length. The geometric structure, orbital energy, absorption spectrum, emission spectrum and recombination energy of the designed molecules were studied by quantum chemical calculation method. The results show that the decrease of LUMO energy level and the increase of HOMO energy level can reduce Egap, which leads to the red shift of absorption wavelength and fluorescence emission wavelength; The vertical ionization potential is reduced and the vertical electron affinity is improved, thereby reducing the hole and electron injection barrier; The hole/electron recombination energy is reduced and the charge transfer ability of molecules is improved.
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