Calculation of carrier mobility in copper phthalocyanine by simple hopping model

摘要

The Monte Carlo approach is used to calculate carrier mobility in molecular copper phthalocyanine (CuPc) with applied electric field in the range of 0.5 to 20 × 103 kV/cm. Density functional theory (DFT) is employed to derive the molecular interaction between neighboring molecules with various applied electric fields. The result of DFT calculation to evaluate transfer integral that used to calculate hopping rate in the range of applied electric fields. The charge transfer rate between adjacent molecules can be estimated by using the Marcus-Levich-Jortner (MLJ) formalism. The charge is assumed to be localized on the donor and then transferred to the acceptor. Tunneling is modeled by including selected vibration modes at the quantum mechanical level. The result of hopping rate is in ordered of 1015 s-1 for hole hopping in direction of applied electric field on the contrary hopping rate in ordered of 1014 s-1. The result of mobility can be calculated in range of 0.44 - 10.0 cm2/Vs decrease as a function of applied electric field that calculated by simple hopping model.