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Engineering of the Central Core on DBD-Based Materials with Improved Power-Conversion Efficiency by Using the DFT
Aamna Zulfiqar1, Muhammad Salim Akhter2, Muhammad Waqas1
1Department of Chemistry, University of Agriculture, Faisalabad, 38000, Pakistan.
ACS Omega
|July 15, 2024
Summary
Seven new small-molecule acceptors were designed to enhance organic solar cells (OSCs). These novel molecules demonstrate improved optoelectronic properties, including higher light-harvesting efficiency and open-circuit voltage, paving the way for more efficient OSCs.
Area of Science:
- Materials Science
- Physical Chemistry
- Organic Electronics
Background:
- Developing efficient organic solar cells (OSCs) with superior optoelectronic properties remains a significant challenge in renewable energy research.
- Existing small-molecule acceptors often require further optimization to meet performance demands.
Purpose of the Study:
- To design and investigate novel small-molecule acceptors (Db1-Db7) for enhancing the optoelectronic and photovoltaic performance of organic solar cells.
- To explore the impact of altering the central core of a reference molecule (DBD-4F) on molecular properties.
Main Methods:
- Utilized density functional theory (DFT) to explore the optoelectronic characteristics of the designed molecules (Db1-Db7) and the reference molecule (DBD-4F).
- Employed time-dependent self-consistent field (TD-SCF) simulations to assess solvent-state calculations.
- Analyzed absorption maxima, band gap, excitation energy, binding energy, light-harvesting efficiency (LHE), open-circuit voltage (V_OC), and fill factor.
Main Results:
- The designed molecules exhibited a bathochromic shift in absorption maxima, extending up to 776 nm (compared to 736 nm for DBD-4F).
- New molecules showed narrower band gaps, lower excitation energies, and reduced binding energies compared to the reference.
- High light-harvesting efficiency (LHE) values (0.9992–0.9996 eV) were achieved, surpassing the reference (0.9991 eV).
- Db4 and Db5 demonstrated significantly improved open-circuit voltage (V_OC) values (1.64 and 1.67 eV) and high fill factors (0.9198 and 0.9210).
Conclusions:
- The newly designed small-molecule acceptors exhibit enhanced optoelectronic and photovoltaic properties.
- These molecules hold promise for practical applications in the manufacturing of high-performance organic solar cells.
- The strategic modification of molecular structures can effectively improve OSC performance.
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