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Correlation between structural features and optoelectronic properties in superhalogen doped hexaazakekulenes
Naveen Kosar1, Tariq Mahmood2,3, Sumayya M Ansari4
1Department of Chemistry, University of Management and Technology (UMT), Johar Town, Lahore, C-11, Pakistan. naveen.kosar@umt.edu.pk.
Superhalogens enhance nonlinear optical (NLO) properties of hexaazakekulene macrocycles. Doping improves stability and optical responses, showing potential for advanced photonic materials.
Area of Science:
- Materials Science
- Computational Chemistry
- Optoelectronics
Background:
- Superhalogens exhibit high electron affinities, offering unique electron-accepting capabilities.
- Tuning nonlinear optical (NLO) properties is crucial for advanced photonic applications.
- Hexaazakekulene (M1) macrocycles are explored as a scaffold for NLO material development.
Purpose of the Study:
- To investigate the impact of superhalogen doping on the NLO properties of M1 macrocycles.
- To evaluate the electronic and thermodynamic stability of doped M1 systems.
- To identify optimal superhalogen dopants for enhanced NLO responses.
Main Methods:
- Density Functional Theory (DFT) calculations were employed.
- Static and dynamic hyperpolarizability analyses were performed.
- Electronic properties were assessed using interaction energies, ionization energies, and FMO analysis.
Main Results:
- CaF3-M1 showed the highest binding stability with an interaction energy of -68.33 kcal mol⁻¹.
- MgF3-M1 exhibited the highest static first hyperpolarizability (8.77 × 10⁴ au) and lowest excitation energy (0.90 eV).
- Superhalogen doping significantly enhanced both third-order NLO properties and UV-Vis spectral characteristics, indicating improved performance.
Conclusions:
- Superhalogen doping remarkably enhances the NLO activity, stability, and optical tunability of M1 macrocycles.
- The study highlights the potential of these doped systems as advanced materials for photonic and optoelectronic applications.
- Atomic size and electronic factors of dopant metals play a key role in tuning NLO properties.
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