Abstract
Singlet fission has been explored as an alternative mechanism to enhance the performance of solar cells. In this work, we use a nonorthogonal configuration interaction approach to study the singlet fission process in solid 2-methylene-2H-indene, an identified potential singlet fission molecule. Results of the electronic coupling calculations in pairs of molecules show that this molecule is suitable for the efficient formation of the 1TT state (≈40 meV). We report, for the first time, a comparison of the nonorthogonal configuration interaction approach with two other theoretical methodologies: restricted active space with two spin flips and the ab initio Frenkel–Davydov exciton model.
Original language | English |
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Pages (from-to) | 263-287 |
Journal | Adv. in Quantum Chem. |
Volume | 79 |
Early online date | 10-Jul-2019 |
DOIs | |
Publication status | Published - 2019 |
Keywords
- MOLECULAR DESIGN
- EXCITON FISSION
- TETRACENE
- EFFICIENT
- IMPLEMENTATION
- STATES