Interaction between the Non-Fullerene Acceptor ITIC and Potassium

Area of Science:

• Materials Science
• Organic Electronics
• Computational Chemistry

Background:

• Non-fullerene small-molecule acceptors are crucial in organic electronics.
• Understanding interactions with reactive metals is key for device stability and performance.
• ITIC is a widely studied acceptor-donor-acceptor type molecule.

Purpose of the Study:

• To investigate the interaction between the ITIC molecule and potassium (K) atoms.
• To elucidate the structural and electronic changes upon K atom adsorption.
• To characterize the resulting organometallic complexes.

Main Methods:

• Density Functional Theory (DFT) calculations.
• Photoemission spectroscopy measurements.
• Analysis of molecular geometry and electronic structure.

Main Results:

• ITIC can bind with over 20 K atoms.
• K atoms preferentially adsorb onto acceptor units, donating electrons to unoccupied molecular orbitals.
• For K₄ITIC stoichiometry, K-S bonds form, breaking some S-C bonds in the donor unit.
• The resulting K-ITIC complexes remain conjugated.

Conclusions:

• The geometric and electronic structure of ITIC dictates its interaction with K atoms.
• Reactive metal adsorption leads to the formation of novel organometallic complexes.
• These findings offer insights into the stability and electronic properties of organic electronic materials.