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Singlet fission relevant energetics from optimally tuned range-separated hybrids
Mojtaba Alipour1, Zahra Safari
1Department of Chemistry, School of Science, Shiraz University, Shiraz 71946-84795, Iran. malipour@shirazu.ac.ir.
Physical Chemistry Chemical Physics : PCCP
|November 20, 2020
Summary
Singlet fission (SF) is a promising mechanism for high-efficiency organic photovoltaics. This study introduces optimally tuned range-separated hybrid functionals (OT-RSHs) that accurately predict SF energetics, outperforming other methods for designing new SF materials.
Area of Science:
- Materials Science
- Computational Chemistry
- Physical Chemistry
Background:
- Singlet fission (SF) is a key mechanism for enhancing organic photovoltaic (OPV) efficiency by generating two triplet excitons from one photon.
- Accurately predicting SF energetics theoretically remains a significant challenge.
- Existing computational methods often struggle to precisely model the energy levels crucial for SF.
Purpose of the Study:
- To investigate and develop accurate theoretical models for predicting singlet fission energetics.
- To validate the efficacy of optimally tuned range-separated hybrid functionals (OT-RSHs) for SF chromophore analysis.
- To explore the computational design of novel chromophores for SF-based applications.
Main Methods:
- Thorough investigation of SF energetics using optimally tuned range-separated hybrid functionals (OT-RSHs) in both gas and solvent phases.
- Validation of OT-RSH variants using experimentally known SF chromophores.
- Scrutiny of OT-RSH components, including density functional approximations and exchange parameters.
- Comparison of OT-RSH performance against standard range-separated hybrid (RSH) functionals and screened-exchange approximations.
Main Results:
- Newly developed OT-RSHs demonstrate superior performance in predicting SF energetics compared to standard RSHs and other density functionals.
- OT-RSHs accurately predict negative singlet-triplet and triplet-triplet energy gaps, essential criteria for SF.
- While solvent models (OT-RSH-PCM, OT-SRSHs) offer some advantages, gas-phase OT-RSH computations provide a reliable framework for SF energetics.
- Successful computational design of potential new chromophores for SF applications.
Conclusions:
- OT-RSHs offer a reliable and affordable framework for theoretical modeling of SF chromophores and validating experimental findings.
- The study provides a validated computational approach for designing efficient materials for singlet fission-based organic photovoltaics.
- Further development and application of OT-RSHs are recommended for advancing the field of SF research.
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