García Benito, InésZimmermann, IwanUrieta Mora, JavierAragó, JuanCalbo, JoaquínPerles Hernáez, JosefinaSebastián Serrano, ÁlvaroSerrano, AlvaroMolina Ontoria, AgustínOrtí, EnriqueMartín León, NazarioNazeeruddin, Mohammad Khaja2024-09-272024-09-272018-06-05I. García-Benito, I. Zimmermann, J. Urieta-Mora, J. Aragó, J. Calbo, J. Perles, A. Serrano, A. Molina-Ontoria, E. Ortí, N. Martín, M. K. Nazeeruddin, Adv. Funct. Mater. 2018, 28, 1801734.10.1002/adfm.201801734https://hdl.handle.net/20.500.14352/108439Three new star-shaped hole-transporting materials (HTMs) incorporatingbenzotripyrrole, benzotrifuran, and benzotriselenophene central cores endowedwith three-armed triphenylamine moieties (BTP-1, BTF-1, and BTSe-1, respec-tively) are designed, synthesized, and implemented in perovskite solar cells(PSCs). The impact that the heteroatom-containing central scaffold has on theelectrochemical and photophysical properties, as well as on the photovoltaicperformance, is systematically investigated and compared with their sulfur-richanalogue (BTT-3). The new HTMs exhibit suitable highest-occupied molecularorbitals (HOMO) levels regarding the valence band of the perovskite, whichensure efficient hole extraction at the perovskite/HTM interface. The molecularstructures of BTF-1, BTT-3, and BTSe-1 are fully elucidated by single-crystal X-raycrystallography as toluene solvates. The optimized (FAPbI3)0.85(MAPbBr3)0.15-based perovskite solar cells employing the tailor-made, chalcogenide-basedHTMs exhibit remarkable power conversion efficiencies up to 18.5%, which arecomparable to the devices based on the benchmark spiro-OMeTAD. PSCs withBTP-1 exhibit a more limited power conversion efficiency of 15.5%, with notice-able hysteresis. This systematic study indicates that chalcogenide-based deriva-tives are promising HTM candidates to compete efficiently with spiro-OMeTAD.engAttribution-NonCommercial-NoDerivatives 4.0 Internationalhttp://creativecommons.org/licenses/by-nc-nd/4.0/journal articlehttps://doi.org/10.1002/adfm.201801734https://onlinelibrary.wiley.com/doi/full/10.1002/adfm.201801734open access547BenzotriselenopheneHeteroatom effectHole transporting materialsPerovskite, solar cellsQuímica orgánica (Química)2306 Química Orgánica