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 journalArticle

5 Citations (Scopus)

Abstract

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
Pages (from-to)415-421
Number of pages7
JournalJournal of Physical Chemistry Letters
Volume8
Issue number2
DOIs
Publication statusPublished - Jan 19 2017

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Butyric acid
Butyric Acid
butyric acid
esters
Esters
scaling
methodology
Fullerenes
Circuit theory
lists
fullerenes
Charge transfer
delivery
Screening
Grain boundaries
screening
grain boundaries
traps
Derivatives
matrices

ASJC Scopus subject areas

  • Materials Science(all)

Cite this

Improved Scaling of Molecular Network Calculations : The Emergence of Molecular Domains. / Gagorik, Adam G.; Savoie, Brett; Jackson, Nick; Agrawal, Ankit; Choudhary, Alok; Ratner, Mark A; Schatz, George C; Kohlstedt, Kevin L.

In: Journal of Physical Chemistry Letters, Vol. 8, No. 2, 19.01.2017, p. 415-421.

Research output: Contribution to journalArticle

Gagorik, Adam G. ; Savoie, Brett ; Jackson, Nick ; Agrawal, Ankit ; Choudhary, Alok ; Ratner, Mark A ; Schatz, George C ; Kohlstedt, Kevin L. / Improved Scaling of Molecular Network Calculations : The Emergence of Molecular Domains. In: Journal of Physical Chemistry Letters. 2017 ; Vol. 8, No. 2. pp. 415-421.
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