Proceedings of MATSUS Fall 2023 Conference (MATSUSFall23)
DOI: https://doi.org/10.29363/nanoge.matsus.2023.080
Publication date: 18th July 2023
Solar energy conversion is a fundamental pillar in the ongoing ecological transition towards a sustainable economy and society. Emerging photovoltaic (PV) technologies such as perovskite solar cells (PSCs) inspire a vast scientific community due to their intrinsic advantages with respect to entrenched Si-based PVs: high efficiencies, low materials cost, easy manufacturing, and low energy/mass requirements, all resulting in a lighter environmental footprint. In these systems, the conversion of light into electricity requires charge transport (CT) across several materials. Due to the inherent complexity of the functional interfaces involved, CT key features are difficult to understand holistically solely from experimental outcomes, which hinders a rational design of new devices with better performances. For this reason, the application of computational modeling tools with atomistic resolution represents an ongoing revolution in materials design and optimization for PSCs.
This contribution will discuss how DFT-based approaches are able to assess the CT features across several interfaces between optically active materials and charge-collector layers in different electrochemical environments, which are the core events for PV functioning. In particular, we will discuss heterogenous interfaces between lead halide perovskites and inorganic and organic hole transport materials [1, 2], from the analysis of electronic structures to the determination of CT dynamics and rates [3] and comment on the composition-properties relationships in attractive lead-free perovskite-inspired absorbers [4] targeting indoor PV devices.
[1] Pecoraro, A.; De Maria, A.; Delli Veneri, P; Pavone, M.; Muñoz-García, A. B. Interfacial electronic features in methyl-ammonium lead iodide and p-type oxide heterostructures: new insights for inverted perovskite solar cells. Phys. Chem. Chem. Phys. 2020, 22, 28401-28413.
[2] Mäkinen, P.; Fasulo, F.; Liu, M,; Grandhi, G. K.; Conelli, D.; Al-Anesi, B.; Ali-Löytty, H.; Lahtonen, K.; Toikkonen, S.; Suranna, G. P.; Muñoz-García, A. B.; Pavone, M.; Grisorio, R.; Vivo, P. Less Is More: Simplified Fluorene-Based Dopant-Free Hole Transport Materials Promote the Long-Term Ambient Stability of Perovskite Solar Cells. Chem. Mater. 2023, 35, 2975-2987.
[3] Pecoraro, A.; Fasulo, F.; Pavone, M.; Muñoz-García, A. B. First-principles study of interfacial features and charge dynamics between spiro-MeOTAD and photoactive lead halide perovskites. Chem. Commun. 2023, 59, 5055-5058.
[4] Lamminen, N.; Grandhi, G. K.; Fasulo, F.; Hiltunen, A.; Pasanen, H.; Liu, M.; Al-Anesi, B.; Efimov, A.; Ali-Löytty, H.; Lahtonen, K.; Mäkinen, P.; Matuhina, A.; Muñoz-García, A. B.; Pavone, M.; Vivo, P. Triple A-Site Cation Mixing in 2D Perovskite-Inspired Antimony Halide Absorbers for Efficient Indoor Photovoltaics. Adv. Energy Mater. 2023, 13, 2203175.
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