First Principles Modeling of Mixed 2D/3D Organohalide Perovskites
Edoardo Mosconi a, García Espejo García Espejo b, Filippo De Angelis a
a Computational Laboratory for Hybrid/Organic Photovoltaics (CLHYO), Istituto CNR di ScienzeTecnologie Molecolari (ISTM-CNR), Italy., Via dell' Elce di Sotto, 8, Perugia, Italy
b University of Cordoba, Department of Physical Chemistry and Applied Thermodynamics, Córdoba, Spain, Spain
Materials for Sustainable Development Conference (MATSUS)
Proceedings of nanoGe Fall Meeting 2018 (NFM18)
S8 Modelling Perovskite Solar Cells from the Microscale to the Macroscale
Torremolinos, Spain, 2018 October 22nd - 26th
Organizers: Laura Herz, Tze-Chien Sum, Alison Walker and Claudio Quarti
Invited Speaker, Edoardo Mosconi, presentation 165
DOI: https://doi.org/10.29363/nanoge.nfm.2018.165
Publication date: 6th July 2018

While 3D perovskites are the materials currently leading the field for photovoltaics, 2D hybrid organic/inorganic layered materials have a much broader versatility in accommodating a vast variety of organic molecules and are providing a long-term devices stability. In particular, we obtained a one-year stable perovskite device by engineering an ultra-stable 2D/3D perovskite junction with a PCE of 14.6% in standard mesoporous solar cells.[1] Hybrid organic-inorganic multidimensional perovskites, also known as Ruddlesden-Popper perovskites, are composed of 3D domains separated by large organic cations. The mixing of the two mainly studied types of perovskites supposes the combination of the good properties from each one. Due to the 3D domains, Ruddlesden-Popper perovskites can absorb radiation in a wide range of the electromagnetic spectrum. Moreover, the environmental stability issue characteristic of 3D perovskites is solved thanks to the good stability provided by the 2D domains, in which the larger amount of organic phase acts as barrier against water and moisture penetration.[1] The main problem of this material arises from its photoexcitation and the consequent generation of the electron-hole pairs. Holes and electrons keep confined in the inorganic layers due to the electric isolation of the organic cations in 2D domains, i.e.: while their diffusion along the 3D domains is excellent, it is quite poor across the 2D ones. In order to find a solution, we will explore the possibility of improving the conductivity of charge carriers across 2D domains by the insertion of specifically designed conducting organic cations. The chemical structure of these cations should be suitable for the purpose, for instance by embedding aromatic rings or conjugated multiple bonds and allowing the selective transport of a single carrier type. The desired cation properties will be finely computed in order to realize a Ruddlesden-Popper perovskite with high and selective vertical conduction, see Fig. 1.

[1] Grancini, G.; Roldán-Carmona, C.; Zimmermann, I.; Mosconi, E.; Lee, X.; Martineau, D.; Narbey, S.; Oswald, F.; De Angelis, F.; Graetzel, M., et al. Nat Commun, 8 (2017) 15684.

© FUNDACIO DE LA COMUNITAT VALENCIANA SCITO
We use our own and third party cookies for analysing and measuring usage of our website to improve our services. If you continue browsing, we consider accepting its use. You can check our Cookies Policy in which you will also find how to configure your web browser for the use of cookies. More info