Molecular-scale understanding of cohesion and fracture in P3HT: Fullerene blends

Naga Rajesh Tummala, Christopher Bruner, Chad Risko, Jean Luc Brédas, Reinhold H. Dauskardt

Research output: Contribution to journalArticlepeer-review

60 Scopus citations


Quantifying cohesion and understanding fracture phenomena in thin-film electronic devices are necessary for improved materials design and processing criteria. For organic photovoltaics (OPVs), the cohesion of the photoactive layer portends its mechanical flexibility, reliability, and lifetime. Here, the molecular mechanism for the initiation of cohesive failure in bulk heterojunction (BHJ) OPV active layers derived from the semiconducting polymer poly(3-hexylthiophene) [P3HT] and two monosubstituted fullerenes is examined experimentally and through molecular-dynamics simulations. The results detail how, under identical conditions, cohesion significantly changes due to minor variations in the fullerene adduct functionality, an important materials consideration that needs to be taken into account across fields where soluble fullerene derivatives are used.

Original languageEnglish (US)
Pages (from-to)9957-9964
Number of pages8
JournalACS Applied Materials and Interfaces
Issue number18
StatePublished - May 13 2015
Externally publishedYes


  • P3HT
  • cohesion and fracture
  • molecular dynamics
  • solar cells
  • substituted fullerenes
  • thin films

ASJC Scopus subject areas

  • General Materials Science


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