Mapping the optoelectronic property space of small aromatic molecules

Area of Science:

• Materials Science
• Computational Chemistry
• Organic Electronics

Background:

• Small aromatic molecules and quinone derivatives are crucial for organic electronics, including transistors, solar cells, and photocatalysts.
• Their applications rely on tunable optoelectronic properties influenced by heteroatoms and functional groups.

Purpose of the Study:

• To computationally screen a large dataset of molecules to map their optoelectronic property space.
• To understand how structural modifications impact key optoelectronic parameters.

Main Methods:

• High-throughput virtual screening of approximately 250,000 molecules.
• Utilized the xTB family of density functional tight-binding methods for property calculations.

Main Results:

• Detailed mapping of the optoelectronic property space (ionization potential, electron affinity, optical gap).
• Established structure-property relationships, showing how heteroatoms and functional groups tune these properties.
• Identified boundaries and inaccessible regions within the optoelectronic property space for small aromatic molecules.

Conclusions:

• The study provides a comprehensive understanding of the design principles for molecular semiconductors.
• It highlights the limits of the accessible optoelectronic property space for small aromatic molecules.
• Findings guide the rational design of novel organic electronic materials.