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.Tthe maximum hole and electron transport rates of the five pyrene derivatives molecules are 4.511 and 2.443 cm2?V-1?s-1 for C≡N and CH≡C derivatives molecules, respectively.
