ИСТИНА

Achieving a long-term stability of perovskite solar cells (PSC) while preserving cost-effective manufacturing procedures is a cornerstone challenge, solving which would allow for lifting the barrier towards their large-scale implementation and extensive commercialization. Among the strategies to enhance the durability of PSC is the engineering of charge transporting layers and their interfaces with perovskite light absorbers, as well as the reduction of the defect concentration within the perovskite light-harvester and their passivation at the interfaces. In the current work, the first principles simulations are employed within the quest of novel hole-transporting materials (HTM) to unveil the passivation mechanisms and purposedly tune the interfacial interactions, thus facilitating an engineering of low-cost alternatives to spiro-OMeTAD enabling an enhanced durability of PSC devices [1-3], as well as to investigate the atomistic leverages for the reduction of the defect concentration and morphology improvement through the compositional tuning and the control over the crystal growth [4-5]. The research is carried out using the equipment of the shared research facilities of HPC computing resources at Lomonosov Moscow State University. The Siberian Branch of the Russian Academy of Sciences (SB RAS) Siberian Supercomputer Center is gratefully acknowledged for providing supercomputer facilities. References 1. Liu, C.; Igci, C.; Yang, Y.; Syzgantseva, O. A.; Syzgantseva, M. A.; Rakstys, K.; Kanda, H.; Shibayama, N.; Ding, B.; Zhang, X.; Jankauskas, V.; Ding, Y.; Dai, S.; Dyson, P. J.; Nazeeruddin, M. K., Angew. Chem. Int. Ed. 2021, 60, 20489. 2. Joseph, V.; Sutanto, A. A.; Igci, C.; Syzgantseva, O. A.; Jankauskas, V.; Rakstys, K.; Queloz, V. I. E.; Kanda, H.; Huang, P.-Y.; Ni, J.-S.; Kinge, S.; Chen, M.-C.; Nazeeruddin, M. K., Small 2021, 17, 2100783 3. Sutanto, A.A.; Joseph, V.; Igci, C.; Syzgantseva, O.A.; Syzgantseva, M.A.; Jankauskas, V.; Rakstys, K.; Queloz, V. I. E.; Huang, P.-Y.; Ni, J.-S.; Kinge, S.; Asiri, A.M.; Chen, M.-C.; Nazeeruddin, M. K., Chem. Mater. 2021, 33(9), 3286-3296 4. Yang, Y., Liu, C., Syzgantseva, O. A., Syzgantseva, M. A., Ma, S., Ding, Y., Cai, M., Liu, X., Dai, S., Nazeeruddin, M. K., Adv. Energy Mater. 2021, 11, 2002966. 5. Paek, S.; Khan, S.B.; Franckevicius, M.; Gegevicius, R.; Syzgantseva, O.A.; Syzgantseva, M.A.; Kinge, S.; Asiri, A.M.; Roldan-Carmona, C.; Nazeeruddin, M.K., J. Mater. Chem. A, 2021, 9(9), 5374-5380