Charge Transport in Dendrimer Melt using Multiscale Modeling Simulation

摘要

In this paper we present a theoretical calculation of the charge carriermobility in two different dendrimeric melt system (Dendritic phenyl azomethinewith Triphenyl amine core and Dendritic Carbazole with Cyclic Phenylazomethineas core), which have recently been reported1 to increase the efficiency ofDye-Sensitized solar cells (DSSCs) by interface modification. Our mobilitycalculation, which is a combination of molecular dynamics simulation, firstprinciples calculation and kinetic Monte Carlo simulation, leads to mobilitiesthat are in quantitative agreement with available experimental data. We alsoshow how the mobility depends on the dendrimer generation. Furthermore, weexamine the variation of mobility with external electric field and externalreorganization energy. Physical mechanisms behind observed electric field andgeneration dependencies of mobility are also explored.