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Ordering self-assembly structures via intermolecular BrS interactions.

Tianze Hu1, Yujia Wang1, Meiqiu Dong1

  • 1College of Materials Science and Engineering, South China University of Technology, Guangzhou 510640, China. msxrmiao@scut.edu.cn wldeng@scut.edu.cn.

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Summary
This summary is machine-generated.

Introducing a bromine atom to benzo[1,2-b:4,5-b']dithiophene (DTBDT) derivatives significantly enhances molecular ordering. This improved packing in organic solar cells (OSCs) is driven by weak Br•••S interactions, facilitating supramolecular nanostructure construction.

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Area of Science:

  • Materials Science
  • Organic Electronics
  • Supramolecular Chemistry

Background:

  • Benzo[1,2-b:4,5-b']dithiophene (DTBDT) polymers show high charge mobility for organic solar cells (OSCs).
  • Accurate packing information of polymer donors is crucial but difficult to obtain.
  • Halogenation is a strategy to tune molecular packing and properties.

Purpose of the Study:

  • Investigate the self-assembly of DTBDT derivatives with and without bromine.
  • Elucidate the effect of bromine incorporation on molecular packing structures.
  • Understand the role of intermolecular interactions in self-assembly.

Main Methods:

  • Scanning Tunneling Microscopy (STM) at the 1-phenyloctane/highly oriented pyrolytic graphite (HOPG) interface.
  • Density Functional Theory (DFT) analysis.
  • Topological analysis of electron density at bond critical points.

Main Results:

  • H-DTBDT exhibited random molecular arrangement.
  • Br-DTBDT self-assembled into highly ordered lamellar structures.
  • Weak Br•••S intermolecular interactions were identified as key to the ordered packing of Br-DTBDT.

Conclusions:

  • Bromine incorporation in DTBDT derivatives promotes highly ordered molecular packing.
  • Weak Br•••S interactions are crucial for constructing ordered supramolecular nanostructures.
  • This finding aids in designing efficient organic solar cells.