Static and Dynamic Energetic Disorders in the C 60 , PC 61 BM, C 70 , and PC 71 BM Fullerenes

Naga Rajesh Tummala, Zilong Zheng, Saadullah G. Aziz, Veaceslav Coropceanu, Jean-Luc Bredas

Research output: Contribution to journalArticlepeer-review

75 Scopus citations

Abstract

We use a combination of molecular dynamics simulations and density functional theory calculations to investigate the energetic disorder in fullerene systems. We show that the energetic disorder evaluated from an ensemble average contains contributions of both static origin (time-independent, due to loose packing) and dynamic origin (time-dependent, due to electron-vibration interactions). In order to differentiate between these two contributions, we compare the results obtained from an ensemble average approach with those derived from a time average approach. It is found that in both amorphous C60 and C70 bulk systems, the degrees of static and dynamic disorder are comparable, while in the amorphous PC61BM and PC71BM systems, static disorder is about twice as large as dynamic disorder. © 2015 American Chemical Society.
Original languageEnglish (US)
Pages (from-to)3657-3662
Number of pages6
JournalThe Journal of Physical Chemistry Letters
Volume6
Issue number18
DOIs
StatePublished - Sep 4 2015

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