Computational characterization of charge transport resiliency in molecular solids

Balaji Sesha Sarath Pokuri, Sean M. Ryno, Ramin Noruzi, Chad Risko, Baskar Ganapathysubramanian

Research output: Contribution to journalArticlepeer-review

1 Scopus citations


Organic semiconductors have found utility in a diverse array of applications. A key property impacting device performance is the charge transport mobility of the molecular solids making up the active layer in these devices. There is increasing interest in accessing, quantifying, and understanding the resilience of charge transport mobility to thermal, mechanical, and chemical perturbations in molecular solids. Here, we integrate molecular simulations with graph characterization to quantify the resilience of charge transport. We consider all-atom simulations of the PTB7 system and build on earlier graph approaches to rapidly characterize the charge mobility of the PTB7 molecular simulations. We introduce graph centrality measures to rank order monomers in the molecular solid in terms of their importance to charge transport. We then systematically quantify the impact of ‘deactivating’ an increasing number of monomers on the overall charge transport mobility. This provides a measure of the resiliency of the molecular solid to increasing amounts of structural perturbations. We find that charge transport in the PTB7 system considered here is surprisingly resilient to significant amounts of monomers removed from participation in charge transport. This method provides a quantitative approach to reason about charge transport resilience and can be used to design resilient molecular solids.

Original languageEnglish
Pages (from-to)651-660
Number of pages10
JournalMolecular Systems Design and Engineering
Issue number6
StatePublished - Mar 1 2022

Bibliographical note

Funding Information:
The work at the University of Kentucky was supported in part by the Office of Naval Research (Award Number N00014-16-1-2985) and the National Science Foundation (Award Number CMMI 1563412). The work at Iowa State University was supported in part by NSF CMMI 1563359 and the Office of Naval Research under Award N00014-19-1-2453.

Publisher Copyright:
© 2022 The Royal Society of Chemistry.

ASJC Scopus subject areas

  • Chemistry (miscellaneous)
  • Chemical Engineering (miscellaneous)
  • Biomedical Engineering
  • Energy Engineering and Power Technology
  • Process Chemistry and Technology
  • Industrial and Manufacturing Engineering
  • Materials Chemistry


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