Polymorphism of crystalline molecular donors for solution-processed organic photovoltaics

Thomas S. Van Der Poll, Andriy Zhugayevych, Eli Chertkov, Ronald C. Bakus, Jessica E. Coughlin, Simon J. Teat, Guillermo C. Bazan, Sergei Tretiak

Research output: Contribution to journalArticlepeer-review

22 Citations (Scopus)

Abstract

Using ab initio calculations and classical molecular dynamics simulations coupled to complementary experimental characterization, four molecular semiconductors were investigated in vacuum, solution, and crystalline form. Independently, the molecules can be described as nearly isostructural, yet in crystalline form, two distinct crystal systems are observed with characteristic molecular geometries. The minor structural variations provide a platform to investigate the subtlety of simple substitutions, with particular focus on polymorphism and rotational isomerism. Resolved crystal structures offer an exact description of intermolecular ordering in the solid state. This enables evaluation of molecular binding energy in various crystallographic configurations to fully rationalize observed crystal packing on a basis of first-principle calculations of intermolecular interactions.

Original languageEnglish
Pages (from-to)2700-2704
Number of pages5
JournalJournal of Physical Chemistry Letters
Volume5
Issue number15
DOIs
Publication statusPublished - 7 Aug 2014
Externally publishedYes

Keywords

  • density functional theory
  • molecular mechanics
  • organic semiconductors
  • polymorphism
  • single crystals

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