Investigating the Interfacial Effects on the Performance of Perovskite Solar Cells
Farzaneh Jahanbakhshi a, Marko Mladenovic a, Ursula Rothlisberger a
a Ecole Polytechnique Federale de Lausanne (EPFL), Lausanne, Switzerland
International Conference on Hybrid and Organic Photovoltaics
Proceedings of International Conference on Hybrid and Organic Photovoltaics (HOPV18)
Benidorm, Spain, 2018 May 28th - 31st
Organizers: Emilio Palomares and Rene Janssen
Poster, Farzaneh Jahanbakhshi, 277
Publication date: 21st February 2018

Perovskite solar cells (PSC) have drawn a lot of attentions due to their high photoconversion efficiency and their easy, low-cost preparation. Yet, many challenging issues need to be addressed before they can reach their theoretical Shockley-Queisser efficiency and maintain the required stability under working conditions. Among different factors, interfacial effects are of great importance when it comes to influencing the stability and efficiency of such devices. Recent studies have shown that interaction of the perovskite materials with the substrate, highly impacts the electronic structure, and consequently all electronically affected properties. Electron transporting material (ETM) can affect the functioning of PSCs in different aspects via e.g. its chemical composition, its orientation with respect to the perovskite layer, etc. To be precise, electron injection can be energetically hindered when the bands of the perovskite and the substrate are mismatched. This can vary as a function of the nature of the compound and the geometry of the substrate. Moreover, possible trap states generated at the interface of the perovskite and substrate can also decrease the carrier life-time and carrier mobility. In a nut shell, to make the device function as efficiently as possible, the interaction of perovskite materials with the device interfaces needs to be well addressed and optimized to fine-tune properties and to reach maximal efficiency. To shed light on this, herein, we investigate the structural and electronic properties of the PSC at the DFT level by taking into account different possible configurations including methyl ammonium lead iodide (MAPbI3) and different facets of anatase (TiO2) as the ETM. Among all possible configurations of MAPbI3 and TiO2, we have identified distinctive configurations with considerably small cell mismatch. For each configuration, different terminations of MAPbI3 have been considered. We also investigate the effect of passivating undercoordinated surface atoms and the effect of approaching distance between the perovskite and the substrate on the electronic properties of the structure.

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