Authors
Jenny Nelson, Joe J Kwiatkowski, James Kirkpatrick, Jarvist M Frost
Publication date
2009/11/17
Source
Accounts of chemical research
Volume
42
Issue
11
Pages
1768-1778
Publisher
American Chemical Society
Description
The performance of an organic photovoltaic cell depends critically on the mobility of charge carriers within the constituent molecular semiconductor materials. However, a complex combination of phenomena that span a range of length and time scales control charge transport in disordered organic semiconductors. As a result, it is difficult to rationalize charge transport properties in terms of material parameters. Until now, efforts to improve charge mobilities in molecular semiconductors have proceeded largely by trial and error rather than through systematic design. However, recent developments have enabled the first predictive simulation studies of charge transport in disordered organic semiconductors.
This Account describes a set of computational methods, specifically molecular modeling methods, to simulate molecular packing, quantum chemical calculations of charge transfer rates, and Monte Carlo simulations …
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Scholar articles
J Nelson, JJ Kwiatkowski, J Kirkpatrick, JM Frost - Accounts of chemical research, 2009