Determination of electronic couplings in the singlet fission process using a nonorthogonal configuration interaction approach

Luis Enrique Aguilar Suarez, R. K. Kathir, Enrico Siagri, Remco W. A. Havenith, Shirin Faraji*

*Corresponding author for this work

Research output: Contribution to journalArticleAcademicpeer-review

6 Citations (Scopus)

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 languageEnglish
Pages (from-to)263-287
JournalAdv. in Quantum Chem.
Volume79
Early online date10-Jul-2019
DOIs
Publication statusPublished - 2019

Keywords

  • MOLECULAR DESIGN
  • EXCITON FISSION
  • TETRACENE
  • EFFICIENT
  • IMPLEMENTATION
  • STATES

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