Journal
ACS APPLIED MATERIALS & INTERFACES
Volume 7, Issue 18, Pages 9957-9964Publisher
AMER CHEMICAL SOC
DOI: 10.1021/acsami.5b02202
Keywords
cohesion and fracture; P3HT; substituted fullerenes; solar cells; thin films; molecular dynamics
Funding
- Center for Advanced Molecular Photovoltaics (CAMP) by King Abdullah University of Science and Technology (KAUST) [KUS-C1-015-21]
- Office of Naval Research [N00014-14-1-0171]
- University of Kentucky
- National Science Foundation Chemistry Research Instrumentation and Facilities (CRIF) Program [CHE-0946869]
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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 nannosubstituted 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.
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