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Precise Control of Selenium Functionalization in Non-Fullerene Acceptors Enabling High-Efficiency Organic Solar

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Selenium functionalization of small molecule acceptors enhances organic solar cell efficiency. Precisely positioning selenium atoms in non-fullerene small molecule acceptors (NF-SMAs) leads to improved performance in organic solar cells (OSCs).

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Area of Science:

  • Materials Science
  • Organic Electronics
  • Photovoltaics

Background:

  • Non-fullerene small molecule acceptors (NF-SMAs) are crucial for high-performance organic solar cells (OSCs).
  • Selenium (Se) functionalization of NF-SMAs is a promising strategy, but its structure-property relationships are not fully understood.
  • Optimizing the π-core structure is key to enhancing NF-SMA performance.

Purpose of the Study:

  • To investigate the impact of selenium atom positioning within the π-core of NF-SMAs on their performance in organic solar cells.
  • To synthesize and characterize novel selenium-containing NF-SMAs and compare their photovoltaic properties.
  • To establish a clear structure-performance relationship for selenium functionalization in NF-SMAs.

Main Methods:

  • Synthesis of two isomeric alkylphenyl-substituted selenopheno[3,2-b]thiophene-based NF-SMAs (mPh4F-TS and mPh4F-ST) and a thieno[3,2-b]thiophene analogue (mPh4F-TT).
  • Fabrication and characterization of organic solar cell devices using the synthesized NF-SMAs blended with a PM6 donor polymer.
  • Analysis of optical absorption, molecular stacking, charge carrier mobility, and energy loss mechanisms.

Main Results:

  • The NF-SMA with selenium at the outer π-core positions (mPh4F-TS) exhibited the most red-shifted absorption and compact molecular stacking.
  • Devices based on PM6:mPh4F-TS demonstrated superior absorption, enhanced charge carrier mobility, and reduced energy loss.
  • The PM6:mPh4F-TS devices achieved balanced photovoltaic parameters, resulting in a power conversion efficiency of 18.05%.

Conclusions:

  • Precise control over selenium functionalization and its positioning within the π-core is a viable strategy for developing high-efficiency NF-SMAs.
  • This study elucidates the structure-performance relationship, guiding the rational design of next-generation organic solar cells.
  • Selenium incorporation offers a promising pathway to significantly boost the performance of organic photovoltaic devices.