吐昔烯衍生物分子的电荷传输性质

根据爱因斯坦方程和Marcus电荷传输模型, 使用密度泛函理论B3lyp/6-31g^**理论水平计算6 个吐昔烯衍生物分子的结构和电荷传输性质. 结果显示: 6个吐昔烯的衍生物分子的空穴迁移速率为0.018–0.062 cm²·V^-1·s^-1, 电子迁移率为0.055–0.070 cm²·V^-1·s^-1, 其中3, 8, 13-辛烷氧基吐昔烯衍生物分子适合作为双极性传输材料. 三条烷氧基链的吐昔烯衍生物分子上引入三个甲氧基或羟基, 均使空穴和电子传输率降低. 引入给电子基团或共轭性基团可减小吐昔烯衍生物分子的能隙, 达到有机半导体的能隙要求. 关键词： 吐昔烯衍生物 空穴传输 电子传输 有机半导体

Charge transport properties of truxene derivatives molecules

According to Einstein’s equation and Marcus charge transport model, the structures and charge transport rates of six truxene derivative molecules are calculated using the density functional theory at B3LYP/6-31g^** theoretical level. The results show that the hole and electron transport rates of the six truxene derivative molecules are 0.018-0.062 and 0.055-0.070 cm²·V^-1·s^-1, respectively, and the truxene derivative molecule with 3, 8, 13-three octyloxy chains can be designed into dual polarity transport materials. In truxene derivative molecules with three alkoxy chains, introduction of three methoxyl or hydroxyl group could reduce hole and electron transport rate. The introduction of electron-donating groups or conjugated groups would reduce the energy gap of truxene derivative molecules, which meet the requirements for the organic semiconductor.
Keywords： truxene derivatives hole transport electron transport organic semiconductor