吐昔烯衍生物分子的电荷传输性质  

Charge transport properties of truxene derivatives molecules

作　　者：蹇磊[1] 谭英雄[1] 李权[1] 赵可清[1] 

机构地区：[1]先进功能材料四川省高校重点实验室,四川师范大学化学与材料科学学院,成都610068

出　　处：《物理学报》2013年第18期132-137,共6页Acta Physica Sinica

基　　金：国家自然科学基金(批准号:51273133);理论化学计算国家重点实验室开放课题(批准号:K1202);四川省教育厅面上项目(批准号:11ZB086)资助的课题~~

摘　　要：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.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.

关 键 词：吐昔烯衍生物 空穴传输 电子传输 有机半导体 

分 类 号：O561[理学—原子与分子物理]