Proceedings of Asia-Pacific Conference on Perovskite, Organic Photovoltaics&Optoelectronics (IPEROP25)
Publication date: 17th October 2024
Perovskite solar cells have been attracting considerable attention because of their high power conversion efficiency (PCE). However, their efficiency is decreased by the defect sites at the perovskite surface, where charge carriers (excitons) are trapped and recombined. Notably, Pb-based perovskite solar cells with high perovskite solar cells (PSCs) of over 20% have been reported, and further studies are focused on promoting their industrial applications. [1] Conversely, due to the toxicity of Pb, Pb-free perovskites are being actively studied. Sn and Ge have been explored as promising alternatives to Pb. [2], [3], [4] Moreover, there is considerable room for improvement in Pb-free perovskite solar cells regarding PCE.
Based on the density functional theory (DFT) method, we theoretically explore a molecular passivation process for coating the perovskite surface to reduce the defect concentration. This study focuses on Pb-free perovskite materials, such as MASnI3, MAGeI3, and MASn0.5Ge0.5I3 (MA = CH3NH3), and employed ethylenediamine (EDA) and iodopentafluorobenzene (IPFB) as effective passivation molecules. [5], [6]
Our theoretical calculations show that the adsorption of these passivation molecules on the Sn-based perovskite surfaces, a Pb-free perovskite could remove defect levels from the bandgap. [6] In particular, this study discusses the effectiveness of Lewis base to reduce deep defect levels for SnGe-mixed perovskite. Furthermore, we present a molecule-defect level interaction model to understand the passivation mechanisms.
This work is partly supported by Grand-in-Aid for Scientific Research (KAKENHI) of the Ministry of Education, Culture, Sports, Science and Technology (MEXT), Grand Number 21H00026 and 22K05038. We acknowledge financial support from NEDO project (“Development of materials for Pb free perovskite tandem solar cells”) on international collaboration. This work used computational resources of ITO provided by Research Institute for Information Technology, Kyushu University through the HPCI System Research Project (Project ID: hp220061) and Supercomputer Center, the Institute for Solid State Physics, the University of Tokyo. We would like to thank to Prof. Hayase of The University of Electro-Communications for fruitful discussions based on experiments of Sn and Ge mixed perovskite solar cell devices.
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