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 E_gap, 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.

为了调整2,5-二(吡啶-2-基)噻吩(DPT)基础设施的电荷转移性能和光电特性，两个系列的2,5-二(2-喹啉)噻吩(DQT)和2,通过在分子两端引入苯、萘、蒽、四苯和五苯来延长共轭长度，设计了5-二(3-异喹啉)噻吩(DIQT)衍生物。采用量子化学计算方法研究了设计分子的几何结构、轨道能、吸收光谱、发射光谱和复合能。结果表明，LUMO能级的降低和HOMO能级的提高可以减小E能_隙。，导致吸收波长和荧光发射波长发生红移；降低垂直电离势，提高垂直电子亲和势，从而降低空穴和电子注入势垒；降低了空穴/电子复合能，提高了分子的电荷转移能力。