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Rationally designed donor-acceptor scheme based molecules for applications in opto-electronic devices
T Subash Sundar1, R Sen, P Johari
1Department of Electrical Engineering, School of Engineering, Shiv Nadar University, NH91, Tehsil Dadri, Gautam Buddha Nagar, U. P.-201314, India.
Physical Chemistry Chemical Physics : PCCP
|March 15, 2016
Summary
Researchers designed novel donor-acceptor molecules, tuning their electronic and optical properties for organic optoelectronics. These tailored molecules show potential for air-stable, high-electron mobility applications.
Area of Science:
- Organic Chemistry
- Materials Science
- Computational Chemistry
Background:
- Donor-acceptor (D-A) molecules are crucial for organic optoelectronic devices.
- Tuning molecular structure is key to optimizing electronic and optical properties.
Purpose of the Study:
- To rationally design novel D-A molecules with tunable electronic and optical properties.
- To explore structure-property relationships for guiding future material design.
Main Methods:
- Density Functional Theory (DFT) and Time-Dependent DFT (TDDFT) calculations.
- Systematic variation of conjugation length, donor/acceptor strength, and planarity.
- Introduction of π-conjugated linkers, functional groups, and fused moieties.
Main Results:
- Achieved wide-ranging tuning of the HOMO-LUMO gap (∼0.7-3.7 eV) and optical gap.
- Enhancement of π-π interactions through linkage and fusion.
- Modulation of donor/acceptor strength via electron-donating/withdrawing groups.
Conclusions:
- Designed D-A molecules show promise for organic optoelectronic applications.
- Calculated properties suggest air stability and high electron mobility.
- Established composition-structure-property correlations for designing new materials.
