Charge Transport in Dendrimer Melt using Multiscale Modeling Simulation

TL;DR

This study combines multiscale modeling techniques to calculate charge mobility in dendrimer melts, providing insights into how molecular structure and external conditions influence charge transport, with implications for improving solar cell efficiency.

Contribution

It introduces a multiscale simulation approach combining molecular dynamics, first principles, and kinetic Monte Carlo methods to accurately predict charge mobility in dendrimers.

Findings

Mobility calculations agree with experimental data.

Mobility varies with dendrimer generation.

External electric field and reorganization energy affect mobility.

Abstract

In this paper we present a theoretical calculation of the charge carrier mobility in two different dendrimeric melt system (Dendritic phenyl azomethine with Triphenyl amine core and Dendritic Carbazole with Cyclic Phenylazomethine as core), which have recently been reported1 to increase the efficiency of Dye-Sensitized solar cells (DSSCs) by interface modification. Our mobility calculation, which is a combination of molecular dynamics simulation, first principles calculation and kinetic Monte Carlo simulation, leads to mobilities that are in quantitative agreement with available experimental data. We also show how the mobility depends on the dendrimer generation. Furthermore, we examine the variation of mobility with external electric field and external reorganization energy. Physical mechanisms behind observed electric field and generation dependencies of mobility are also explored.