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Communication Dans Un Congrès Année : 2018

First principles study of surface defects and luminescence recovery of CH3NH3PbBr3 by H2O and O2 gas

Résumé

The recent revolutionary increase of power conversion efficiency demonstrated by perovskite-based solar cells has given rise to great interest from the scientific community. In the last few years, an ever-increasing number of experimental and theoretical studies have been performed on 3-dimensional hybrid halide perovskite such as CH3NH3PbX3 (X=Br, I). Here, we consider CH3NH3PbBr3 that is known to have good luminescent properties. So far, the surface defects are one of the major factors for fluorescence quenching [1]. It has recently been reported that exposition to moisture and O2 gas can recover the luminescent properties [2-4]. In order to elucidate the luminescence quenching-reactivation mechanism, we herein carefully inspect the structural, electronic and optical properties both for bulk and (001) surface of CH3NH3PbBr3 using atomic scale simulations. References: [1] G. Grancini et al. Chem. Sci. (2015), 6, 7305-7310; [2] H.-H Fang et al. Sci. Adv. (2016), 2, 7; [3] H. Wei et al. Nature Photonics (2016), 10, 333; [4] Yin, W.-J et al. Adv. Electron. Mater. (2015), 1, 1500044.
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Dates et versions

hal-01723244 , version 1 (05-03-2018)

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Xiaoyang Che, Hong-Hua Fang, Maria Antonietta Loi, Claudine Katan, Mikael Kepenekian, et al.. First principles study of surface defects and luminescence recovery of CH3NH3PbBr3 by H2O and O2 gas. International Conference on Perovskite Thin Film Photovoltaics, Photonics and Optoelectronics 2018 (ABXPV&PEROPTO 18), Feb 2018, Rennes, France. ⟨10.29363/nanoge.abxpvperopto.2018.065⟩. ⟨hal-01723244⟩
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