About this Abstract |
| Meeting |
MS&T25: Materials Science & Technology
|
| Symposium
|
Hybrid Organic-Inorganic Materials for Alternative Energy
|
| Presentation Title |
Computational discovery of new materials for singlet fission in the solid state |
| Author(s) |
Noa Marom |
| On-Site Speaker (Planned) |
Noa Marom |
| Abstract Scope |
Singlet fission (SF) is the conversion of a photogenerated singlet exciton into two triplet excitons. SF can enhance the efficiency of solar cells by harvesting two charge carriers from one high-energy photon. The development of commercial SF-augmented modules is hindered by the limited selection of molecular crystals that exhibit intermolecular SF in the solid state. Computational exploration may accelerate the discovery of new SF materials. The GW approximation and Bethe–Salpeter equation (GW+BSE) is the state-of-the-art method for calculating the excited-state properties of molecular crystals. However, its high computational cost is prohibitive for large-scale materials screening. We develop materials discovery workflows that combine GW+BSE with low-cost physical or machine learned models. Using this approach, we have demonstrated three successful strategies for discovering new SF materials: (i) functionalization of known materials to tune their properties, (ii) finding potential polymorphs with improved crystal packing, and (iii) exploring new classes of materials. |