End-capped engineering of Quinoxaline core-based non-fullerene acceptor materials with improved power conversion...

Area of Science:

• Materials Science
• Organic Electronics
• Photovoltaics

Background:

• Enhancing light-harvesting efficiency and open circuit voltage are key challenges in organic solar cells (OSCs).
• Developing new molecular designs is crucial for improving optoelectronic and photovoltaic properties.

Purpose of the Study:

• To introduce seven novel molecules (SA1-SA7) for upgrading Q-C-F molecule-based solar cells.
• To investigate the impact of varying end-capped acceptor subunits on molecular properties.

Main Methods:

• Computational investigation of seven new molecules with a Quinoxaline core and CPDT donor.
• Analysis of optoelectronic properties including absorbance, band gap, dipole moment, exciton binding energy, and charge mobility.
• Evaluation of photovoltaic parameters such as open circuit voltage and fill factor.

Main Results:

• Molecules exhibit absorbance in the range of 681-861 nm and band gaps of 1.91-2.19 eV.
• SA1 shows the highest absorbance (861 nm) and lowest band gap (1.91 eV).
• SA7 demonstrates the highest open circuit voltage (1.56 eV) and fill factor (0.9166).

Conclusions:

• The designed molecules show superior optoelectronic and photovoltaic properties compared to the model.
• SA7 is a promising candidate for advanced organic solar cells due to its high open circuit voltage and fill factor.
• These computationally investigated molecules hold potential for future OSC applications.