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CHAPTER 9

Simulations of Morphology and Charge Transport in Supramolecular Organic Materials

In this chapter, we describe the current state of the art of microscopic charge transport simulations in partially ordered and disordered organic semiconductors, including simulations of atomistic morphologies, evaluation of electronic couplings, driving forces, charge transfer rates, and charge carrier mobilities. Special attention is paid to finite-size effects, long-range interactions, and charge localization.

Print publication date: 20 Nov 2014
Copyright year: 2015
Print ISBN: 978-1-84973-826-2
PDF eISBN: 978-1-78262-694-7
ePub eISBN: 978-1-78262-352-6
Citation:
From the book series:
RSC Smart Materials