Charge transport in dendrimer melts using multiscale modeling simulation

Bag, Saientan ; Jain, Manish ; Maiti, Prabal K. (2016) Charge transport in dendrimer melts using multiscale modeling simulation Journal of Physical Chemistry B, 120 (34). pp. 9142-9151. ISSN 1520-6106

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Official URL: https://pubs.acs.org/doi/abs/10.1021/acs.jpcb.6b04...

Related URL: http://dx.doi.org/10.1021/acs.jpcb.6b04209

Abstract

In this article, we present a theoretical calculation of the charge carrier mobility in two different dendrimeric melt systems (dendritic phenylazomethine with a triphenyl amine core and dendritic carbazole with cyclic phenylazomethine as the core), which have recently been reported1 to increase the efficiency of dye-sensitized solar cells 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 dendrimer generation. Furthermore, we examine the variation of mobility with an external electric field and external reorganization energy. Physical mechanisms behind the observed electric field and generation dependencies of mobility are also explored.

Item Type:Article
Source:Copyright of this article belongs to American Chemical Society.
ID Code:113097
Deposited On:24 May 2018 06:55
Last Modified:24 May 2018 06:55

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