【摘要】 使用密度泛函理论在B3LYP/6-31G**理论水平研究含2-甲基丁氧基手性(C2H5CH(CH3)CH2O)基团苯并菲分子的电荷传输性能.结果表明,通过引入手性基团调节电荷传输矩阵元来影响电荷传输性能.3种堆积方式中,甲基同向堆积方式的能量最低,空穴或电子传输速率最大,分别为4.47×10-2和1.58×10-2cm2·V-1·s-1.更多还原

【Abstract】 The charge transport properties of thiphenylene derivative with chirality C2H5CH( CH3) CH2 O chain are studied at B3 LYP /6-31** theoretical level by the density functional theory. The results show that the introduction of chirality C2H5CH( CH3)CH2O chain to thiphenylene molecules influences charge transport properties by changing charge transport matrix. At three accumulation mode,there are lower energy and maximum hole or electron transport rate for the same direction accumulation mode of two methyl,and they are 4. 47 × 10- 2and 1. 58 × 10- 2cm2· V- 1· s- 1,respectively.更多还原