Digital Materials Discovery in Organic Electronics

We describe a general high-throughput virtual screening procedure to discover new molecular materials for organic electronics. The procedure is employed for a range of distinct application (i) low energy emitters (ii) dual emitters (iii) singlet fission molecules (iv) non-fullerene acceptors and (v) molecules with inverted single-triplet gap. Experimental verification is presented for some of the examples shown. The approach led to the construction of a software platform for the discovery of new organic electronics materials (DIADEM) where the search and refinement of computed property is linked with the chemical supply chain and predictions can be immediately verified experimentally.<br/><br/>[1] D. Padula, O.H. Omer, T. Nematiaram, A. Troisi, <i>Energ. Environ. Sci.</i> 12, 2412 (2019)<br/>[2] T. Nematiaram, D. Padula, A. Landi, A. Troisi, <i>Adv. Funct. Mater.</i> 30, 2001906 (2020)<br/>[3] D. Padula, J.D. Simpson, A. Troisi, <i>Mater. Horiz</i>. 6, 343-349, (2019)<br/>[4] T. Nematiaram, A. Troisi, <i>Mater. Horiz</i>. 7 (11), 2922-2928 (2020)<br/>[5] T. Nematiaram, D. Padula, A. Troisi, <i>Chem. Mater.</i> 33, 3368-3378 (2021)<br/>[6] T. Nematiaram, A. Troisi, <i>Chem. Mater</i>. 34, 4050 (2022)<br/>[7] O.H. Omer, D. Padula, T. Nematiaram, A. Troisi, <i>Scientific Data</i> 9, 54 (2022)