苯并菲衍生物的电荷传输性质

Charge Transport Properties of Triphenylene Derivatives

使用密度泛函理论在B3LYP/6-31G**理论水平计算7个含6条烷氧基链的苯并菲衍生物分子的电荷传输速率。结果显示,引入手性C2H5CH(CH3)CH2O链和OC3H6CH=CH2、OC3H6C≡CH、OC2H4OCH CH2不饱和链的苯并菲分子,将通过改变电荷传输矩阵元来影响电荷传输性能。含2-甲基丁氧基手性基团的苯并菲衍生物,甲基同向堆积方式的空穴或电子传输速率最大。7个分子中空穴和电子传输速率最大值分别为5.58×10-2和4.55×10-2cm2·v-1·s-1。

The charge transport rate of seven thiphenylene derivatives containing six alkoxy chains were calculated using the density functional theory （DFT） at B3LYP/6-31 ＊ ＊ theoretical level. The results showed that the introduction of chirality C2H5 CH（ CH3 ）CH20 chain and OC3H6CH = CH2 , OC3H6C = CH and OC2H4OCH = CH2 unsaturated chains to thiphenylene molecules influenced charge transport properties by changing charge transport matrix. The thiphenylene molecule containing chirality C2HsCH（ CH3 ）CH20 chain has maximum hole or electron transpor~ rate if its two methyls adopt same direction accumulation mode. The maximum hole and electron transport rate of the seven thiphenylene derivative molecules were 5.58 × 10-2 and 4.55 × 10-2 cm2 . V t . s- l , respectively.