A Doping Approach for Reducing the Off-Centring Effect of the Sn-Cation in the Lead-Free Perovskite Crystal Structure
Chiara Frasca a
a Helmholtz-Zentrum Berlin für Materialien und Energie GmbH, Berlin, Germany
Asia-Pacific International Conference on Perovskite, Organic Photovoltaics and Optoelectronics
Proceedings of Asia-Pacific International Conference on Perovskite, Organic Photovoltaics and Optoelectronics (IPEROP24)
Tokyo, Japan, 2024 January 21st - 23rd
Organizers: Qing Shen and James Ryan
Oral, Chiara Frasca, presentation 041
DOI: https://doi.org/10.29363/nanoge.iperop.2024.041
Publication date: 18th October 2023

Tin-based perovskite solar cells are the most promising alternative to their toxic lead counterparts, due to their outstanding optoelectronic properties, i.e. high charge carrier mobility, and narrower bandgap, closer to the optimal range[1]. Nevertheless, their efficiency currently lags behind, with the highest power conversion efficiency (PCE) approaching 15%[2]. The efficiency limitation is attributed to electronic defects primarily due to the facile oxidation of Sn2+ to Sn4+ resulting in a self-p-doping effect[3]. Additionally, the stereochemical activity of the Sn2+ lone pair leads to an off-centring of the metal and, consequently, to a distortion of the SnI6 octahedron[4]. In this study, we explore the influence of Sr2+ doping on lattice distortion in perovskite materials and on its optoelectronic properties. Through a comprehensive approach involving calculations based on density functional theory (DFT) and practical experiments, we demonstrate the beneficial impact of doping in the tin perovskite structure. The Sr2+ tends to fill tin vacancies, reducing the hole concentration and decreasing the microstrain of the crystal structure. Consequently, device performance improves, particularly in terms of open-circuit voltage (VOC) and fill factor (FF). Our approach opens a path to control the tin off-centring and the self-p-doping to obtain highly efficient and stable tin halide perovskite solar cells.

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