Computational modelling of HTM/Perovskite interface: The role of methylammonium cation
Edoardo Mosconi a, Damiano Ricciarelli a, Qiong Wang b, Christian Wolff c, Junming Li b, Dieter Neher c, Filippo De Angelis a d e, Gian Paolo Suranna f g, Roberto Grisorio f g, Antonio Abate b
a Computational Laboratory for Hybrid/Organic Photovoltaic (CLHYO), Istituto CNR di Scienze e Tecnologie Molecolari (ISTM-CNR), Via Elce di Sotto 8, 06123 Perugia, Italy
b Helmholtz-Zentrum Berlin für Materialien und Energie, Kekuléstraße 5, 12489 Berlin, Germany
c Institute for Physics and Astronomy, University of Potsdam, Karl-Liebknecht-Straße 24−25, 14476 Potsdam-Golm, Germany
d D3-CompuNet, Istituto Italiano di Tecnologia, Via Morego 30, 16163 Genova, Italy
e Department of Chemistry, Biology and Biotechnologies, University of Perugia & Computational Laboratory of Hybrid/Organic Photovoltaics (CLHYO), CNR - ISTM, Via dell' Elce di Sotto, 8, Perugia, Italy
f Institute of Polymer Chemistry and Technology (ICTP), National Research Council of Italy, Via Campi Flegrei 34, 80078 Pozzuoli (NA), Italy
g CNR-NANOTEC, Istituto di Nanotecnologia, c/o Campus Ecotekne, Università del Salento, Via Monteroni, 73100 Lecce, Italy
Proceedings of International Conference on Hybrid and Organic Photovoltaics (HOPV19)
Roma, Italy, 2019 May 12th - 15th
Organizers: Prashant Kamat, Filippo De Angelis and Aldo Di Carlo
Pending, Edoardo Mosconi, presentation 141
Publication date: 11th February 2019

Two new hole selective materials (HTMs) based on a methylsulfanyl group connected to a fluorene core in a Spiro-OMeTAD-like molecular architecture, referred as DFS and FS, are synthesized and applied in perovskite solar cells. Compared to Spiro-OMeTAD, these HSMs share similar highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO) energies but are endowed with a slightly higher hole mobility. Competitive power conversion efficiency is achieved by the new HTMs of over 18%. Time-resolved photoluminescence decay measurements and impedance spectra show efficient charge extraction at the new HSMs/perovskite interface, which results in higher photocurrent in DFS/FS integrated perovskite solar cells. By following the approach reported in our previous paper,1 we carried out a series of computational simulation to understand the nature of the HTM/perovskite interface. In particular, theoretical simulation based on density functional theory reveal that the presence of methylsulfanyl group in DFS/FS strengthen the electrostatic effect between DFS/FS and methylammonium at the surface of perovskite, which provides an additional path for hole extraction compared to the methoxy group in Spiro-OMeTAD bound with methylammonium via electrostatic effect. Besides, the simple synthesis procedure, high yield and low cost of these two small molecules make them significantly attractive for substitution of Spiro-OMeTAD in future commercialization of perovskite solar cells.

This work has received funding from the European Union’s Horizon 2020 research and innovation

programme under grant agreement No 764047, ESPRESSO

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