Improved Scaling of Molecular Network Calculations: The Emergence of Molecular Domains

Adam G. Gagorik, Brett Savoie, Nick Jackson, Ankit Agrawal, Alok Choudhary, Mark A. Ratner, George C. Schatz, Kevin L. Kohlstedt

Research output: Contribution to journalArticlepeer-review


The design of materials needed for the storage, delivery, and conversion of (re)useable energy is still hindered by the lack of new, hierarchical molecular screening methodologies that encode information on more than one length scale. Using a molecular network theory as a foundation, we show that to describe charge transport in disordered materials the network methodology must be scaled-up. We detail the scale-up through the use of adjacency lists and depth first search algorithms for during operations on the adjacency matrix. We consider two types of electronic acceptors, perylenediimide (PDI) and the fullerene derivative phenyl-C61-butyric acid methyl ester (PCBM), and we demonstrate that the method is scalable to length scales relevant to grain boundary and trap formations. Such boundaries lead to a decrease in the percolation ratio of PDI with system size, while the ratio for PCBM remains constant, further quantifying the stable, diverse transport pathways of PCBM and its success as a charge-accepting material.

Original languageEnglish (US)
Pages (from-to)415-421
Number of pages7
JournalJournal of Physical Chemistry Letters
Issue number2
StatePublished - Jan 19 2017
Externally publishedYes

ASJC Scopus subject areas

  • General Materials Science
  • Physical and Theoretical Chemistry


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