Theoretical Analysis of Light-induced decomposition of Mixed-halide perovskite absorber films

Lavrenty Gutsev^a^,^b, Azat F Akbulatov^a, Marina I Ustinova^a^,^c, Sergey A Tsarev^c, Nadezhda N Dremova^a, Ivan Zhidkov^d^,^e, Sergey Yu Luchkin^c, Bala R Ramachandran^b, Lyubov Frolova^a, Ernst Z Kurmaev^d^,^e, Keith J Stevenson^b, Sergey M Aldoshin^a, Pavel A Troshin^a

^aInstitute for Problems of Chemical Physics of RAS (IPCP RAS), Semenov Prospect 1, Chernogolovka 142432, Moscow, Russia

^bInstitute for Micromanufacturing, Louisiana Tech University, Ruston, LA 71272, United States

^cSkolkovo Institute of Science and Technology, Nobel St. 3, 121205 Moscow, Russia

^dInstitute of Physics and Technology, Ural Federal University, Mira 19 Street, Yekaterinburg 620002, Russia

^eM.N. Mikheev Institute of Metal Physics of Ural Branch of Russian Academy of Sciences, S. Kovalevskoi 18 Street, Yekaterinburg 620990, Russia

Materials for Sustainable Development Conference (MATSUS)
Proceedings of nanoGe Spring Meeting 2022 (NSM22)

#PeroSolarFab22. Perovskite solar cells: on the way from the lab to fab

Online, Spain, 2022 March 7th - 11th

Organizers: Yulia Galagan, Eugene Katz and Pavel Troshin

Contributed talk, Lavrenty Gutsev, presentation 358
DOI: https://doi.org/10.29363/nanoge.nsm.2022.358
Publication date: 7th February 2022

APbX₃ lead perovskites, where A is either an organic (methylammonium MA⁺ and formamidinium FA⁺) or an inorganic (Cs⁺) species, are a highly promising photovoltaic materials, due to the exceptionally high power conversion efficiency (> 25%) demonstrated recently in the case of mixed-cation and mixed-halide perovskites. However, the poor intrinsic stability of complex lead halides remains a major hindrance in the commercialization of this emerging photovoltaic technology. Experimentally it is known, and has been demonstrated by our group that bromide-containing mixed halide perovskites have much lower photostability when compared to the equivalent iodide-based materials. The light-induced photochemical aging produces metallic lead as one of the final decomposition products in the case of all the experimentally studied complex lead halides (MA_0.15FA_0.85PbI_2.55Br_0.45, Cs_0.1MA_0.15FA_0.75PbI_2.55Br_0.45, Cs_0.15FA_0.85PbI_2.55Br_0.45, MA_0.15FA_0.85PbI₃, Cs_0.1MA_0.15FA_0.75PbI₃ ) except for Cs_0.15FA_0.85PbI₃, which demonstrated outstanding stability under white light exposure. To check the effect of the halide substitution our theoretical calculations compared FAPbI₃ with the bromide-containing mixed-halide perovskite FAPbBr_0.45I_2.55and indicated that hole-coupling drives the formation of interstitial-vacancy halide pair defects to become more thermodynamically favorable, thus leading to the accelerated degradation of the halide-mixed perovskites. It is notable that oxidation of this type is possible also without illumination; however, our calculations demonstrate that illumination greatly promotes it. Our calculations also showed the relative insensitivity of the halide vacancy towards the composition of the perovskite.

Acknowledgements:

L.G. Gutsev acknowledges the Russian Science Foundation Grant No. 21-73-00080 for financially supporting this work.

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