【摘要】 使用密度泛函理论在B3LYP/6-311++G**理论水平计算芘及其五个衍生物分子的电荷传输速率.结果显示:在芘分子中引入OH、CH₃O、F和C≡N、CH≡C不饱和键基团将影响电荷传输性能.引入具有不饱和键基团可以设计成有机半导体分子.五个衍生物分子中,引入C≡N的分子空穴传输速率最大,为4.511cm²·V^-1·s^-1.引入CH≡C的分子电子传输速率最大,为2.443cm²·V^-1·s^-1.更多还原

【Abstract】 The charge transport rates of pyrene and its five derivatives were calculated using the density functional theory at B3LYP/6-311++G**theoretical level.The results show that the introductions of OH,CH₃O,F and C≡N,CH≡C unsaturated bond groups to pyrene molecules can influence the charge transport properties.The organic semiconductor molecules can be designed with unsaturated bond groups.The maximum hole and electron transport rates of the five pyrene derivatives molecules are4.511 and 2.443cm²·V^-1·s^-1 for C≡N and CH≡C derivatives molecules,respectively.更多还原