Chemical Physics Letters, Vol.688, 19-25, 2017
Temperature dependence of electron mobility in N-type organic molecular crystals: Theoretical study
The temperature dependence of electron mobility in three Fx-TCNQ molecular crystals is studied. The electron mobility calculated based on Marcus charge transfer rate for all three molecules increases, as the temperature becomes high. Nevertheless, the electron mobility calculated based on quantum charge transfer rate shows opposite temperature dependence and indicates bandlike transport mechanism. Similar intrinsic transport properties are obtained for three systems. The different temperature dependence for Fx-TCNQ molecules detected should be induced by different transfer paths or external factors. Our investigation could help one better understand experimental results and provide intuitive view on the transfer mechanism in molecular crystals. (C) 2017 Elsevier B.V. All rights reserved.
Keywords:Temperature dependence;Bandlike transport;Quantum tunneling effect;First-principles;Mobility;Organic molecular crystal