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Mashal Khan1,2, Maria Zafar1,2, Zafar Ullah1,2
1Institute of Chemistry, Khwaja Fareed University of Engineering & Information Technology, Rahim Yar Khan, 64200, Pakistan.
Scientific Reports
|July 20, 2025
Summary
New non-fullerene acceptors (NFAs) with benzothiophene acceptors were designed for organic solar cells. These NFAs show improved electronic and optical properties, boosting performance in bulk heterojunction organic solar cells.
Area of Science:
- Materials Science
- Organic Electronics
- Computational Chemistry
Background:
- Non-fullerene acceptors (NFAs) are critical for improving bulk heterojunction organic solar cells (BHJ-OSCs).
- Developing novel NFAs with tailored optoelectronic properties is essential for advancing solar cell efficiency.
Purpose of the Study:
- To design and investigate new A-π-D-π-A configured NFAs by modifying a reference molecule (BDTR) with benzothiophene (BT) based acceptors.
- To explore the geometrical, electronic, optical, and photovoltaic properties of these novel NFAs using computational methods.
Main Methods:
- Density Functional Theory (DFT) and Time-Dependent DFT (TD-DFT) at the M06/6-311G (d, p) level were employed.
- Analysis of energy gaps, absorption wavelengths, binding energies, transition density matrix (TDM), and density of states (DOS).
- Calculation of open-circuit voltage (Voc) using Scharber's equation with PTB7-Th donor.
Main Results:
- Designed NFAs (BDTD1-BDTD7) exhibited lower energy gaps (2.130-2.250 eV) and red-shifted absorption spectra (731.249-775.672 nm).
- Low binding energies (0.528-0.554 eV) indicated high exciton dissociation rates and efficient charge transfer.
- BDTD5 showed the most promising results with the lowest energy gap and longest absorption wavelength.
- All designed derivatives demonstrated comparable open-circuit voltage values to the reference.
Conclusions:
- Terminal modification with benzothiophene acceptors is an effective strategy for enhancing the optoelectronic and photovoltaic properties of NFAs.
- The designed NFAs hold potential for improving the performance of bulk heterojunction organic solar cells.
- Computational modeling provides valuable insights into structure-property relationships for NFA development.
