EUROPEAN CONGRESS AND EXHIBITION ON ADVANCED MATERIALS AND PROCESSES - EUROMAT 2021

Recently, it was demonstrated that organic chromophores able to undergo singlet fission can double the efficiency of solar cells. In singlet fission materials the chromophores split each singlet exciton into two triplet excitons, which can eventually dissociate into twice as many charge carriers in the photovoltaic devices. Therefore, the singlet fission process is a literal illustration of the proverb ‘killing two birds with one stone’ and its utilization can boost the organic-based solar cell technologies. However, there are several demanding requirements to the optical properties of singlet fission chromophores and such precious molecules are hard to find. Here, we present our recent results on the development of high-throughput computational screening procedure for discovering of new singlet fission chromophores. Our approach involves the initiation of a database for singlet fission chromophores, as well as the implementation of machine learning and chemometrics methods. The data are produced by using quantum-chemical protocols and the high-throughput procedure is expected the serve as a QSPR tool in both academia and industry. The study was supported by project ML4SF, contract № КП-06-Н39/2 (09.12.2019).